methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

• ChemBase编号: 74269
• 分子式: C12H15ClN2O2
• 平均质量: 254.7127
• 单一同位素质量: 254.08220541
• SMILES: Cl.[nH]1c2c(cccc2)c(c1)CC(C(=O)OC)N
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H
• InChIKey: XNFNGGQRDXFYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC传统名: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• 别名: DL-Methyl Tryptophanate Monohydrochloride; NSC 34498; D,L-Tryptophan Methyl Ester Hydrochloride; DL-Tryptophanmethylester hydrochloride; methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride; DL-TRYPTOPHAN METHYL ESTER HYDROCHLORIDE

登记号

• CAS号: 5619-09-0
• MDL号: MFCD00066133
• PubChem SID: 162039188
• PubChem CID: 2827264

理论计算性质

• Acid pKa: 16.14567
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.10108825
• LogD (pH = 7.4): 1.1988137
• Log P: 1.3222711
• 摩尔折射率: 60.9719 cm^3
• 极化性: 25.196924 Å^3
• 极化表面积: 68.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 212-215°C; 214 - 216°C; 221-222°C
• 疏水性(logP): 1.189

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 97%
• 成盐信息: HCl

详细说明

MP Biomedicals - 02157157

Hydrochloride

Toronto Research Chemicals - T895000

Amino acid derivative that may be used to prepare the corresponding amino acid amide L-Tryptophanamide Hydrochloride (Cat. #T89550).

参考文献

• Smith, E.L., and Polglase, W.J.: J. Biol. Chem., 180, 1209 (1949)