制备方法

由β-氧代己酸酯与硫脲缩合而制得,也由丁酰基乙酸乙酯与硫脲缩合而得。

合成制备方法

由β-氧代己酸酯与硫脲缩合而制得，也由丁酰基乙酸乙酯与硫脲缩合而得。

用途简介

医药生物化工中间体。

用途

抗甲状腺药。用于对抗甲状腺机能亢进、毒性甲状腺肿或供甲状腺手术前的准备用。

海关代码：

2933599090

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R22;R40

安全说明：

S36/37-S45

RTECS号：

YR1400000

安全标志：

:

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

YR1400000

CHEMICAL NAME :

Uracil, 6-propyl-2-thio-

CAS REGISTRY NUMBER :

51-52-5

LAST UPDATED :

199706

DATA ITEMS CITED :

40

MOLECULAR FORMULA :

C7-H10-N2-O-S

MOLECULAR WEIGHT :

170.25

WISWESSER LINE NOTATION :

T6MYMVJ BUS F3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

42857 ug/kg/10D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - interstitial nephritis Kidney, Ureter, Bladder - urine volume decreased

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

480 mg/kg/9W-I

TOXIC EFFECTS :

Vascular - other changes Blood - agranulocytosis

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

900 mg/kg/60D-I

TOXIC EFFECTS :

Liver - hepatitis (hepatocellular necrosis), diffuse Liver - jaundice, other or unclassified

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

900 mg/kg/21W-I

TOXIC EFFECTS :

Liver - other changes

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

165 mg/kg/2W-I

TOXIC EFFECTS :

Liver - hepatitis (hepatocellular necrosis), diffuse

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

84 mg/kg/2W-I

TOXIC EFFECTS :

Liver - hepatitis (hepatocellular necrosis), diffuse

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

116 mg/kg/11W-I

TOXIC EFFECTS :

Liver - other changes

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1250 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

400 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

750 ug/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

750 ug/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

910 mg/kg/13W-I

TOXIC EFFECTS :

Endocrine - changes in thyroid weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

18200 mg/kg/2W-I

TOXIC EFFECTS :

Endocrine - other changes Endocrine - changes in thyroid weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - cat

DOSE/DURATION :

1974 mg/kg/25W-I

TOXIC EFFECTS :

Blood - other changes Immunological Including Allergic - uncharacterized Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

600 gm/kg/73W-C

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Endocrine - tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

37 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Endocrine - thyroid tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - hamster

DOSE/DURATION :

653 gm/kg/70W-C

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Endocrine - thyroid tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1818 mg/kg

SEX/DURATION :

female 33 day(s) pre-mating female 1-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - endocrine system Reproductive - Effects on Newborn - other neonatal measures or effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1092 mg/kg

SEX/DURATION :

female 14-40 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - endocrine system Reproductive - Effects on Newborn - other neonatal measures or effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

4600 mg/kg

SEX/DURATION :

female 70 day(s) pre-mating female 1-22 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - endocrine system Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - live birth index (measured after birth)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

400 mg/kg

SEX/DURATION :

female 20-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - endocrine system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

240 mg/kg

SEX/DURATION :

female 10-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Effects on Newborn - behavioral

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

500 mg/kg

SEX/DURATION :

female 18-22 day(s) after conception lactating female 20 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - endocrine system Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Effects on Newborn - physical

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1050 mg/kg

SEX/DURATION :

lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

10 mL/kg

SEX/DURATION :

lactating female 25 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - other effects on male Endocrine - evidence of thyroid hyperfunction

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

330 mg/kg

SEX/DURATION :

female 11-25 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - endocrine system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1470 mg/kg

SEX/DURATION :

female 38-58 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Specific Developmental Abnormalities - endocrine system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Parenteral

DOSE :

615 ug/kg

SEX/DURATION :

female 29-32 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - endocrine system

MUTATION DATA

TYPE OF TEST :

DNA inhibition

TEST SYSTEM :

Human Lymphocyte

DOSE/DURATION :

100 mg/L

REFERENCE :

JCEMAZ Journal of Clinical Endocrinology and Metabolism. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.12- 1952- Volume(issue)/page/year: 43,1406,1976 *** REVIEWS *** IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 7,67,1974 IARC Cancer Review:Human Inadequate Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,329,1987 IARC Cancer Review:Group 2B IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,329,1987 TOXICOLOGY REVIEW PCNAA8 Pediatric Clinics of North America. (W.B. Saunders Co., W. Washington Sq., Philadelphia, PA 19105) V.1- 1954- Volume(issue)/page/year: 8,413,1961 TOXICOLOGY REVIEW NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 304,538,1981 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83947 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 297 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83947 No. of Facilities: 330 (estimated) No. of Industries: 6 No. of Occupations: 12 No. of Employees: 3331 (estimated) No. of Female Employees: 1666 (estimated)

中国海关编码：2933599090

概述：

2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

摘要/Summary：

2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构数据

1、  摩尔折射率：46.67

2、  摩尔体积（cm³/mol）：136.2

3、  等张比容（90.2K）：375.4

4、  表面张力（dyne/cm）：57.6

5、  极化率（10-24cm3）：18.50

计算化学数据

1.疏水参数计算参考值（XlogP）:0.8

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:17

6.拓扑分子极性表面积73.2

7.重原子数量:11

8.表面电荷:0

9.复杂度:223

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

• 
  4-羟基-2-巯基-6-丙基嘧啶红外图谱(IR1)
• 
  4-羟基-2-巯基-6-丙基嘧啶红外图谱(IR2)
• 
  4-羟基-2-巯基-6-丙基嘧啶核磁图(¹³CNMR)
• 
  4-羟基-2-巯基-6-丙基嘧啶核磁图(¹HNMR)
• 
  4-羟基-2-巯基-6-丙基嘧啶质谱(MS)