3-amino-4-methylpentanoic acid

• ChemBase编号: 35857
• 分子式: C6H13NO2
• 平均质量: 131.17292
• 单一同位素质量: 131.09462866
• SMILES: C(C(=O)O)C(N)C(C)C
• Canonical SMILES: NC(C(C)C)CC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChIKey: GLUJNGJDHCTUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-4-methylpentanoic acid
• IUPAC传统名: β-2-amino-4-methylvaleric acid; 3-amino-4-methylpentanoic acid
• 别名: (±)-3-氨基-4-甲基戊酸; DL-β-亮氨酸; 3-Amino-4-methylpentanoic acid; (±)-3-Amino-4-methylpentanoic acid; (±)-3-Amino-4-methylvaleric acid; DL-β-Leucine; 3-Amino-4-methyl-pentanoic acid

登记号

• CAS号: 5699-54-7
• MDL号: MFCD00800505
• Beilstein号: 1747371
• PubChem SID: 24850830; 160999164
• PubChem CID: 193411

理论计算性质

• Acid pKa: 4.389496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8956381
• LogD (pH = 7.4): -1.8694875
• Log P: -1.8698627
• 摩尔折射率: 34.1172 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 204 - 206 °C

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >95%; ≥98.0% (NT); 97%
• Empirical Formula (Hill Notation): C6H13NO2

详细说明

Sigma Aldrich - 17988

包装
1 g in poly tube
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 17988.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.