methyl(quinolin-3-ylmethyl)amine hydrate hydrochloride

• ChemBase编号: 144369
• 分子式: C11H15ClN2O
• 平均质量: 226.7026
• 单一同位素质量: 226.08729079
• SMILES: CNCc1cc2ccccc2nc1.O.Cl
• Canonical SMILES: CNCc1cnc2c(c1)cccc2.O.Cl
• InChI: InChI=1S/C11H12N2.ClH.H2O/c1-12-7-9-6-10-4-2-3-5-11(10)13-8-9;;/h2-6,8,12H,7H2,1H3;1H;1H2
• InChIKey: NDQQRYWYZBEXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-3-ylmethyl)amine hydrate hydrochloride
• IUPAC传统名: methyl(quinolin-3-ylmethyl)amine hydrate hydrochloride
• 别名: N-Methyl-1-quinolin-3-ylmethanamine hydrochloride hydrate

登记号

• MDL号: MFCD18428108
• PubChem SID: 162238584
• PubChem CID: 53398968

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4684223
• LogD (pH = 7.4): -0.2982865
• Log P: 1.6892493
• 摩尔折射率: 53.2273 cm^3
• 极化性: 22.271967 Å^3
• 极化表面积: 24.92 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

• Empirical Formula (Hill Notation): C11H15ClN2O

详细说明

Sigma Aldrich - CBR01049

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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