[3-(cyclopentyloxy)phenyl]methanamine hydrochloride

• ChemBase编号: 267098
• 分子式: C12H18ClNO
• 平均质量: 227.73042
• 单一同位素质量: 227.10769188
• SMILES: c1(OC2CCCC2)cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)OC1CCCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c13-9-10-4-3-7-12(8-10)14-11-5-1-2-6-11;/h3-4,7-8,11H,1-2,5-6,9,13H2;1H
• InChIKey: SPJGABRMICZEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride
• IUPAC传统名: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride
• 别名: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride; (3-(Cyclopentyloxy)phenyl)methanamine hydrochloride

登记号

• CAS号: 1235441-67-4
• MDL号: MFCD16040134
• PubChem SID: 164323008
• PubChem CID: 47002933

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6843608
• LogD (pH = 7.4): 0.3104025
• Log P: 2.2960448
• 摩尔折射率: 57.4078 cm^3
• 极化性: 22.866154 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 206 - 208°C
• 疏水性(logP): 2.485

产品相关信息

• 纯度: 95%; 95+%