methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 77400
• 分子式: C6H12ClNO3
• 平均质量: 181.61738
• 单一同位素质量: 181.05057093
• SMILES: N1C[C@@H](C[C@H]1C(=O)OC)O.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1
• InChIKey: KLGSHNXEUZOKHH-JBUOLDKXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• 别名: L-4-羟脯氨酸甲酯 盐酸盐; 反-4-羟基-L-脯氨酸甲酯盐酸盐; L-Hydroxyproline Methyl Ester Hydrochloride; Methyl (2S,4R)-4-Hydroxy-2-pyrrolidinecarboxylate Hydrochloride; Methyl L-Hydroxyprolinate Hydrochloride; Methyl trans-4-Hydroxy-L-prolinate Hydrochloride; trans-4-Hydroxyproline Methyl Ester Hydrochloride; 2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate Hydrochloride; trans-4-Hydroxy-L-proline Methyl Ester Hydrochloride; trans-4-Hydroxy-L-proline methyl ester hydrochloride; Methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride; L-4-Hydroxyproline methyl ester hydrochloride; (2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride; trans-4-Hydroxy-L-proline methyl ester hydrochloride

登记号

• CAS号: 40216-83-9
• MDL号: MFCD00080855
• Beilstein号: 4716932
• PubChem SID: 24858502; 162042273
• PubChem CID: 11435319

理论计算性质

• Acid pKa: 14.824049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3892863
• LogD (pH = 7.4): -1.1908027
• Log P: -1.098945
• 摩尔折射率: 34.1513 cm^3
• 极化性: 14.034403 Å^3
• 极化表面积: 58.56 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

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 166 - 168°C
• 疏水性(logP): -1.037

安全信息

• 保存注意事项: Irritant/Keep Cold
• 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: ≥98.0% (TLC); 95%; 98%
• Empirical Formula (Hill Notation): C6H11NO3 · HCl

详细说明

Sigma Aldrich - 30681

包装
5 g in poly bottle

Toronto Research Chemicals - H952395

trans-4-Hydroxy-L-proline (H952376) derivative. A natural constituent of animal structural proteins such as collagen and elastin.

参考文献

• Langmaier, F. et al.: Int. J. Cosm. Sci., 24, 273 (2002)
• Lawrence, C., et al.: Biochem. J., 313, 185 (2002)
• Mori, H., et al.: J. Bacteriol.; 179, 5677 (2002)
• Clifton, I., et al.: Eur. J. Biochem., 268, 6625 (2001)