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

• ChemBase编号: 69850
• 分子式: C12H15ClN2O2
• 平均质量: 254.7127
• 单一同位素质量: 254.08220541
• SMILES: C(=O)([C@H](N)Cc1c[nH]c2ccccc12)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](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/t10-;/m1./s1
• InChIKey: XNFNGGQRDXFYMM-HNCPQSOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC传统名: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• 别名: D-色氨酸甲酯 盐酸盐; D-Tryptophan methyl ester hydrochloride; (R)-Tryptophan Methyl Ester Monohydrochloride; (R)-Tryptophane Methyl Ester Hydrochloride; Methyl D-Tryptophanate Hydrochloride; D-Tryptophan methyl ester hydrochloride; H-D-Trp-OMe HCl; methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

登记号

• CAS号: 14907-27-8
• MDL号: MFCD00038992
• PubChem SID: 24862435; 162035575
• PubChem CID: 11448200

理论计算性质

• 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
• 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

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Crystalline Solid
• 熔点: 213-216 °C(lit.); 213-216°C; 213-216°C
• 比旋光度: [α]20/D -18°, c = 5 in methanol; -18 (c=5 in methanol)
• 疏水性(logP): 0.969

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C12H14N2O2 · HCl

详细说明

MP Biomedicals - 02157156

Hydrochloride

Sigma Aldrich - 364509

包装
5 g in glass bottle

Toronto Research Chemicals - T947500

Intermediate for the synthesis of Tryptophan derivatives.

参考文献

• Deveau, A., et al.: Bioorg. Med. Chem. Lett., 18, 3522 (2008)