6-(二氟甲基)吲哚
- 中文名称:
- 6-(二氟甲基)吲哚
- 中文别名:
- 6-(二氟甲基)吲哚
- 英文名称:
- 1-Piperidinepropanamide,N-(1,1,3,3-tetramethylbutyl)-, hydrochloride (1:1)
- 英文别名:
- 3-piperidin-1-yl-N-(2,4,4-trimethylpentan-2-yl)propanamide,hydrochloride;
TR 358
- CAS No.:
- 107526-61-4
- 分 子 式:
-
C16H32N2O.ClH
- 分 子 量:
- 0
- 精确分子量:
- 304.22800
- PSA:
- 35.83000
- InChI:
- The Key: WOWREMQSWPYIJP-UHFFFAOYSA-N3
- 分子结构式:
-
- SDS:
- 查看
6-(二氟甲基)吲哚 物化性质
- 沸点:
- 402.7ºC at 760mmHg
- 闪点:
- 197.3ºC
- 蒸汽压:
- 1.08E-06mmHg at 25°C
6-(二氟甲基)吲哚 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TN3712180
- CHEMICAL NAME :
- 1-Piperidinepropionamide,
N-(1,1,3,3-tetramethylbutyl)-, hydrochloride
- CAS REGISTRY NUMBER :
- 107526-61-4
- LAST UPDATED :
- 198806
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C16-H32-N2-O.Cl-H
- MOLECULAR WEIGHT :
- 304.96
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 650 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - rigidity (including catalepsy)
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris,
France) V.1- 1946- Volume(issue)/page/year: 11,745,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 270 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - rigidity (including catalepsy)
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris,
France) V.1- 1946- Volume(issue)/page/year: 11,745,1956
6-(二氟甲基)吲哚 海关数据
中国海关编码:2933399090
- 概述:
- 2933399090. 其他结构含非稠合吡啶环的化合物. 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:
- 2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
6-(二氟甲基)吲哚 分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值(XlogP):无
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:6
5.互变异构体数量:2
6.拓扑分子极性表面积:32.3
7.重原子数量:20
8.表面电荷:0
9.复杂度:286
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:2