3-amino-2-methylpropanoic acid

• ChemBase编号: 125058
• 分子式: C4H9NO2
• 平均质量: 103.11976
• 单一同位素质量: 103.06332853
• SMILES: O=C(O)C(C)CN
• Canonical SMILES: CC(C(=O)O)CN
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-methylpropanoic acid
• IUPAC传统名: (+)-β-aminoisobutyric acid
• 别名: DL-β-氨基异丁酸; α-甲基-β-丙氨酸; DL-3-氨基异丁酸; 3-氨基异丁酸; 3-Aminoisobutyrate; 3-Aminoisobutyric acid; DL-β-Aminoisobutyric acid; α-Methyl-β-alanine; DL-3-Aminoisobutyric acid; DL-3-Aminoisobutyric acid; 3-amino-2-methylpropanoic acid

登记号

• CAS号: 10569-72-9; 144-90-1
• EC号: 205-644-8
• MDL号: MFCD00008145
• Beilstein号: 1720958
• PubChem SID: 24853033; 24846156; 162219408
• PubChem CID: 64956
• CHEBI ID: 27389
• Chemspider ID: 58481
• KEGG ID: C05145
• 维基百科标题: 3-Aminoisobutyric_acid

理论计算性质

• Acid pKa: 4.174954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• 摩尔折射率: 25.2773 cm^3
• 极化性: 10.177998 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C; 178-180 °C; 179-182 °C(lit.)
• 疏水性(logP): -2.614

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (NT); 95%; 98%
• 级别: puriss.
• 燃烧残渣: ~0.1%
• 线性分子式: NH2CH2CH(CH3)COOH; NH2CH2-CH(CH3)COOH

详细说明

Sigma Aldrich - 217794

包装
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 217794.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.