2-(1H-imidazol-1-yl)-1-phenylethan-1-amine hydrate dihydrochloride

• ChemBase编号: 144303
• 分子式: C11H17Cl2N3O
• 平均质量: 278.17818
• 单一同位素质量: 277.07486754
• SMILES: c1ccc(cc1)C(Cn1ccnc1)N.O.Cl.Cl
• Canonical SMILES: NC(c1ccccc1)Cn1cncc1.O.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH.H2O/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10;;;/h1-7,9,11H,8,12H2;2*1H;1H2
• InChIKey: PZDBVUYRXHROPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-phenylethan-1-amine hydrate dihydrochloride
• IUPAC传统名: 2-(imidazol-1-yl)-1-phenylethanamine hydrate dihydrochloride
• 别名: 2-(1H-Imidazol-1-yl)-1-phenylethanamine dihydrochloride hydrate

登记号

• MDL号: MFCD13193808
• PubChem SID: 162238518
• PubChem CID: 47000592

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.396585
• LogD (pH = 7.4): -0.7043887
• Log P: 1.0657083
• 摩尔折射率: 56.1421 cm^3
• 极化性: 21.877298 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H17Cl2N3O

详细说明

Sigma Aldrich - CBR00983

Analysis Note
may contain up to 1 eq water
Other Notes
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