(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 134190
• 分子式: C4H5NO3S
• 平均质量: 147.1524
• 单一同位素质量: 146.99901403
• SMILES: C1[C@H](NC(=O)S1)C(=O)O
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
• InChIKey: BMLMGCPTLHPWPY-REOHCLBHSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid
• 别名: L-(-)-2-Oxothiazolidine-4-carboxylic acid; (R)-(-)-2-Oxothiazolidine-4-carboxylic acid; (R)-(-)-2-Oxothiazolidine-4-carboxylic acid; (-)-2-Oxo-4-thiazolidinecarboxylic acid; (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

登记号

• CAS号: 19771-63-2
• MDL号: MFCD00066092
• Beilstein号: 4179169
• PubChem SID: 24858227; 162228467; 24898032
• PubChem CID: 72390

理论计算性质

• Acid pKa: 3.1925256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4582732
• LogD (pH = 7.4): -3.6207128
• Log P: -0.17396238
• 摩尔折射率: 31.346 cm^3
• 极化性: 12.388509 Å^3
• 极化表面积: 66.4 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: 167 - 169°C; 174 °C (dec.)(lit.)
• 比旋光度: [α]19/D -60°, c = 1 in H2O; [α]20/D -60±3°, c = 1% in H2O
• 疏水性(logP): -0.247

安全信息

• RTECS编号: XJ5426650
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97% (TLC); ≥97.0% (T); ≥98% (titration); 95%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C4H5NO3S

详细说明

Sigma Aldrich - O6254

包装
5 g in glass bottle
Biochem/physiol Actions
2-Oxothiazolidine-4-carboxylic acid augments glutathione and cysteine production.

Sigma Aldrich - 302023

包装
1, 5 g in glass bottle
Application
An intermediate in the total synthesis of (+)-latrunculin A.1

Sigma Aldrich - 75951

Other Notes
Derivative of L-cysteine. Chiral building block1