848-53-3

• 常用中文名：苯甲庚嗪
• 常用英文名：1H-1,4-Diazepine,1-[(4-chlorophenyl)phenylmethyl]hexahydro-4-methyl-
• CAS号：848-53-3
• 分子式：C₁₉H₂₃ClN₂
• 分子量：314.85200
• 发布时间：2018-03-15 08:00:00
• 更新时间：2024-01-15 13:29:59

名称

• 中文名: 苯甲庚嗪
• 英文名: 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
• 中文别名: 高氯环素
• 英文别名: Lysilan; Cromon S (base); Homochlorcyclizine; 1-(4-Chlor-benzhydryl)-4-methyl-hexahydro-[1,4]diazepin; Curosajin; Homochlorocyclizine; Homoclomine; Homodamon; Homorestar; Wicron; Sankumin; 1-(4-chloro-benzhydryl)-4-methyl-[1,4]diazepane; 1-(4-chloro-benzhydryl)-4-methyl-hexahydro-[1,4]diazepine

物化性质

• 密度: 1.122 g/cm3
• 沸点: 403.9ºC at 760mmHg
• 分子式: C₁₉H₂₃ClN₂
• 分子量: 314.85200
• 闪点: 198.1ºC
• 精确质量: 314.15500
• PSA: 6.48000
• LogP: 3.94270
• 折射率: 1.58
• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.2

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积:6.5

  7.重原子数量:22

  8.表面电荷:0

  9.复杂度:321

  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:1

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : HM3930000 CHEMICAL NAME : 1H-1,4-Diazepine, hexahydro-1-(p-chloro-alpha-phenylbenzyl)-4-methyl- CAS REGISTRY NUMBER : 848-53-3 BEILSTEIN REFERENCE NO. : 0279626 LAST UPDATED : 199701 DATA ITEMS CITED : 14 MOLECULAR FORMULA : C19-H23-Cl-N2 MOLECULAR WEIGHT : 314.89 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 490 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 81 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 36 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 343 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 98 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 92,1339,1972 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 164 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 47800 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 22,375,1980 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : >200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 50 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 20 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 370 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 76 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 19 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 1,168,1967

合成路线

5441-40-7 ~% 848-53-3

文献：Sommers et al. Journal of the American Chemical Society, 1954 , vol. 76, p. 5805

4318-37-0 134-83-8 ~% 848-53-3

文献：Sommers et al. Journal of the American Chemical Society, 1954 , vol. 76, p. 5805

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