[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine hydrate

• ChemBase编号: 144320
• 分子式: C11H15N3O
• 平均质量: 205.2563
• 单一同位素质量: 205.12151212
• SMILES: Cc1nccn1c1ccc(cc1)CN.O
• Canonical SMILES: NCc1ccc(cc1)n1ccnc1C.O
• InChI: InChI=1S/C11H13N3.H2O/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11;/h2-7H,8,12H2,1H3;1H2
• InChIKey: JZBPKDQBFQPLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine hydrate
• IUPAC传统名: [4-(2-methylimidazol-1-yl)phenyl]methanamine hydrate
• 别名: 1-[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanamine hydrate

登记号

• MDL号: MFCD11841267
• PubChem SID: 162238535
• PubChem CID: 45595310

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.7854052
• LogD (pH = 7.4): -1.6428804
• Log P: 0.6609
• 摩尔折射率: 66.9205 cm^3
• 极化性: 22.581057 Å^3
• 极化表面积: 43.84 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): C11H15N3O

详细说明

Sigma Aldrich - CBR01001

Analysis Note
may contain up to 1 eq water
Other Notes
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