3-(2-ethyl-1H-imidazol-1-yl)propanoic acid hydrate

• ChemBase编号: 144300
• 分子式: C8H14N2O3
• 平均质量: 186.20836
• 单一同位素质量: 186.10044232
• SMILES: CCc1nccn1CCC(=O)O.O
• Canonical SMILES: CCc1nccn1CCC(=O)O.O
• InChI: InChI=1S/C8H12N2O2.H2O/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H2
• InChIKey: NATLRXUXJKWBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)propanoic acid hydrate
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)propanoic acid hydrate
• 别名: 3-(2-Ethyl-1H-imidazol-1-yl)propanoic acid hydrate

登记号

• MDL号: MFCD13193838
• PubChem SID: 162238515
• PubChem CID: 47000632

理论计算性质

• Acid pKa: 4.326365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6660998
• LogD (pH = 7.4): -1.0679896
• Log P: -0.69460493
• 摩尔折射率: 43.7611 cm^3
• 极化性: 16.823467 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H14N2O3

详细说明

Sigma Aldrich - CBR00997

Analysis Note
may contain up to 1.5 eq water
Other Notes
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