[2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride

• ChemBase编号: 258692
• 分子式: C14H17ClN2O
• 平均质量: 264.75058
• 单一同位素质量: 264.10294085
• SMILES: c1(nccc(c1)CN)Oc1cc(c(cc1)C)C.Cl
• Canonical SMILES: NCc1ccnc(c1)Oc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C14H16N2O.ClH/c1-10-3-4-13(7-11(10)2)17-14-8-12(9-15)5-6-16-14;/h3-8H,9,15H2,1-2H3;1H
• InChIKey: SKSNIMDNDHIVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride
• IUPAC传统名: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride
• 别名: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride

登记号

• MDL号: MFCD11802869
• PubChem SID: 164314602
• PubChem CID: 42937507

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.060076337
• LogD (pH = 7.4): 1.2496471
• Log P: 3.0029292
• 摩尔折射率: 69.0112 cm^3
• 极化性: 26.670715 Å^3
• 极化表面积: 48.14 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: 217 - 219°C
• 疏水性(logP): 2.643

产品相关信息

• 纯度: 95%