(2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 92380
• 分子式: C5H9NO3
• 平均质量: 131.12986
• 单一同位素质量: 131.05824315
• SMILES: O[C@H]1C[C@@H](NC1)C(=O)O
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)O
• InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
• InChIKey: PMMYEEVYMWASQN-IUYQGCFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: trans-4-hydroxy-D-proline
• 别名: (2R,4S)-4-羟基吡咯烷-2-羧酸; 反式-4-羟基-D-脯氨酸; (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid; trans-4-Hydroxy-D-proline; (2R,4S)-(+)-4-Hydroxypyrrolidine-2-carboxylic acid; H-D-Hyp-OH; (2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid

登记号

• CAS号: 2584-71-6; 3398-22-9
• MDL号: MFCD00005252; MFCD00065608
• PubChem SID: 162079078
• PubChem CID: 440074

理论计算性质

• Acid pKa: 1.641382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7163465
• LogD (pH = 7.4): -3.7165344
• Log P: -3.7163188
• 摩尔折射率: 29.3822 cm^3
• 极化性: 11.9828205 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 261 °C (dec); ca 260°C dec.

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-43
• 安全公开号: 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H315-H319-H334-H335
• GHS警示性声明: P261-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C5H9NO3

详细说明

Sigma Aldrich - 702501

包装
1 g in glass bottle
250 mg in glass bottle