4-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride

• ChemBase编号: 101418
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: N1(c2ccc(C(=O)O)cc2)CCN(CCC1)C.Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17;/h3-6H,2,7-10H2,1H3,(H,16,17);1H
• InChIKey: KJZVHMAKWMCIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride
• IUPAC传统名: 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride
• 别名: 4-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride hydrate

登记号

• CAS号: 303134-03-4
• MDL号: MFCD08741428
• PubChem SID: 162088008
• PubChem CID: 24229616

理论计算性质

• Acid pKa: 4.494953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.105372
• LogD (pH = 7.4): -1.0822304
• Log P: -1.0766451
• 摩尔折射率: 68.6583 cm^3
• 极化性: 25.636532 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%