3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-ylmethanamine hydrochloride

• ChemBase编号: 238045
• 分子式: C13H18ClN
• 平均质量: 223.74172
• 单一同位素质量: 223.11277726
• SMILES: C12(CC1CN)c1c(CCC2)cccc1.Cl
• Canonical SMILES: NCC1CC21CCCc1c2cccc1.Cl
• InChI: InChI=1S/C13H17N.ClH/c14-9-11-8-13(11)7-3-5-10-4-1-2-6-12(10)13;/h1-2,4,6,11H,3,5,7-9,14H2;1H
• InChIKey: FWLGQLCWMUQGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-ylmethanamine hydrochloride
• IUPAC传统名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-ylmethanamine hydrochloride
• 别名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-ylmethanamine hydrochloride

登记号

• MDL号: MFCD22375334
• PubChem SID: 164293955
• PubChem CID: 71756072

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.64965135
• LogD (pH = 7.4): -0.12525691
• Log P: 2.3702528
• 摩尔折射率: 58.8195 cm^3
• 极化性: 23.178356 Å^3
• 极化表面积: 26.02 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: 247 - 249°C
• 疏水性(logP): 2.66

产品相关信息

• 纯度: 95%