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

• ChemBase编号: 150718
• 分子式: C4H7NO2S
• 平均质量: 133.16888
• 单一同位素质量: 133.01974947
• SMILES: C1[C@H](NCS1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CSCN1
• InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
• InChIKey: DZLNHFMRPBPULJ-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4R)-1,3-thiazolidine-4-carboxylic acid
• 别名: L-硫代脯氨酸; L-噻唑烷-4-羧酸; L-Thiaproline; L-4-Thiazolidinecarboxylic acid; (4S)-4-Thiazolidinecarboxylic Acid; (S)-4-Thiazolidinecarboxylic Acid; D-Thiazolidine-4-carboxylic Acid; D-Thiaproline; L-Thiazolidine-4-carboxylic acid; (R)-Thiazolidine-4-carboxylic acid; D-THIAZOLIDINE-4-CARBOXYLIC ACID

登记号

• CAS号: 45521-09-3; 34592-47-7
• EC号: 252-106-3
• MDL号: MFCD00005212
• Beilstein号: 81065
• 默克索引号: 149445
• PubChem SID: 24899900; 24889089; 24900069; 162244879
• PubChem CID: 93176

理论计算性质

• Acid pKa: 2.5915701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.683327
• LogD (pH = 7.4): -2.8394518
• Log P: -2.6825848
• 摩尔折射率: 30.8241 cm^3
• 极化性: 12.540595 Å^3
• 极化表面积: 49.33 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: 190-200 °C (dec.)(lit.); 192-200°C dec.
• 比旋光度: [α]20/D -101±2°, c = 1% in 1 M HCl; [α]20/D -141°, c = 1.3 in H2O; -141 (c=1.3 in water)

安全信息

• RTECS编号: XJ5425500
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 20/21/22-36/37/38; 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H312-H315-H319-H332-H335; H301-H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥99.0% (T); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C4H7NO2S

详细说明

Sigma Aldrich - T27502

包装
10, 100 g in poly bottle
Application
用于肽偶联反应。1

Toronto Research Chemicals - T344205

A thiazolidine derivative with inhibitory effects on blood platelet aggregation. It is used in studies as a ligand for the catalytic asymmetric reduction of ketones with borane.

参考文献

• Satake, M. et al.: Experientia, 45, 1110 (1989)
• Hanessain, S. et al.: Can. J. Chem., 80, 885 (1989)