2-(4-methyl-1,4-diazepan-1-yl)acetic acid hydrate

• ChemBase编号: 144170
• 分子式: C8H18N2O3
• 平均质量: 190.24012
• 单一同位素质量: 190.13174245
• SMILES: CN1CCCN(CC1)CC(=O)O.O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)O.O
• InChI: InChI=1S/C8H16N2O2.H2O/c1-9-3-2-4-10(6-5-9)7-8(11)12;/h2-7H2,1H3,(H,11,12);1H2
• InChIKey: KIMMZYAUCYNZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)acetic acid hydrate
• IUPAC传统名: (4-methyl-1,4-diazepan-1-yl)acetic acid hydrate
• 别名: (4-Methyl-1,4-diazepan-1-yl)acetic acid hydrate

登记号

• MDL号: MFCD13193867
• PubChem SID: 162238387
• PubChem CID: 53398837

理论计算性质

• Acid pKa: 1.8276911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3847497
• LogD (pH = 7.4): -3.1592948
• Log P: -3.1591415
• 摩尔折射率: 46.9882 cm^3
• 极化性: 18.314745 Å^3
• 极化表面积: 43.78 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): C8H18N2O3

详细说明

Sigma Aldrich - CBR00721

Other Notes
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