ethyl (2S)-2-aminopropanoate hydrochloride

• ChemBase编号: 84005
• 分子式: C5H12ClNO2
• 平均质量: 153.60728
• 单一同位素质量: 153.05565631
• SMILES: O=C([C@@H](N)C)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
• InChIKey: JCXLZWMDXJFOOI-WCCKRBBISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-aminopropanoate hydrochloride
• IUPAC传统名: ethyl (2S)-2-aminopropanoate hydrochloride
• 别名: L-丙氨酸乙酯 盐酸盐; L-丙氨酸乙酯盐酸盐; L-Ethyl 2-aminopropanoate hydrochloride; DL-ALANINE, ETHYL ESTER HCl; L-Alanine ethyl ester hydrochloride; H-Ala-OEt.HCl; L-alanine ethyl ester hydrochloride; L-ALANINE ETHYL ESTER

登记号

• CAS号: 1115-59-9; 115-59-9
• EC号: 214-225-9
• MDL号: MFCD00063662
• Beilstein号: 3594395
• PubChem SID: 24888395; 162071121
• PubChem CID: 2724356

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8947291
• LogD (pH = 7.4): -0.34745887
• Log P: -0.0760093
• 摩尔折射率: 30.015 cm^3
• 极化性: 12.24825 Å^3
• 极化表面积: 52.32 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: ~80 °C; 74-78°C; 78-80 °C (dec.)(lit.)
• 比旋光度: [α]20/D +2.9±0.3°, c = 2.5% in H2O; [α]22/D +2.5°, c = 2.5 in H2O; +2.9 (c=2.5 in water)

安全信息

• 保存条件: 0°C
• 保存注意事项: Hygroscopic
• 德国WGK号: 3
• TSCA收录: 否
• 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% (TLC); 97%; 98+%; 99%
• 级别: puriss.
• 杂质: ~1% water
• 线性分子式: CH3CH(NH2)COOC2H5 · HCl

详细说明

MP Biomedicals - 02150268

Hydrochloride
Crystalline

MP Biomedicals - 05212431

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 855669

包装
25 g in poly bottle
5 g in glass bottle

参考文献

• Condensation with aldehydes such as mesitaldehyde or 4-chlorobenzaldehyde gives imines which can be alkylated under liquid-liquid or solid-liquid phase-transfer conditions in a useful route to ɑ-methyl amino acids: Tetrahedron Lett., 23, 4259 (1982); Synthesis, 313 (1984).