2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride

• ChemBase编号: 258586
• 分子式: C11H13ClF3NS
• 平均质量: 283.7408296
• 单一同位素质量: 283.04093276
• SMILES: C(c1cc2c(SC(CCN2)C)cc1)(F)(F)F.Cl
• Canonical SMILES: CC1CCNc2c(S1)ccc(c2)C(F)(F)F.Cl
• InChI: InChI=1S/C11H12F3NS.ClH/c1-7-4-5-15-9-6-8(11(12,13)14)2-3-10(9)16-7;/h2-3,6-7,15H,4-5H2,1H3;1H
• InChIKey: HCUGYXSNXGKDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride
• IUPAC传统名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride
• 别名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride

登记号

• MDL号: MFCD11780866
• PubChem SID: 164314496
• PubChem CID: 42926541

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0398934
• LogD (pH = 7.4): 3.0494206
• Log P: 3.0495434
• 摩尔折射率: 62.398 cm^3
• 极化性: 22.21481 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): 4.236

产品相关信息

• 纯度: 95%