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

• ChemBase编号: 154871
• 分子式: C15H29NO2S
• 平均质量: 287.46126
• 单一同位素质量: 287.19190017
• SMILES: CCCCCCCCCCCC1N[C@@H](CS1)C(=O)O
• Canonical SMILES: CCCCCCCCCCCC1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1
• InChIKey: FNBSOIBCKUUVJJ-LSLKUGRBSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
• 别名: 2-Undecylthiazolidine-4(R)-carboxylic acid; (4R)-2-Undecyl-4-thiazolidinecarboxylic acid

登记号

• CAS号: 298186-80-8
• MDL号: MFCD18425615
• PubChem SID: 162249009
• PubChem CID: 2727678

理论计算性质

• Acid pKa: 3.1768713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2860518
• LogD (pH = 7.4): 2.120999
• Log P: 2.2841496
• 摩尔折射率: 81.4508 cm^3
• 极化性: 32.731422 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL
• 外观: white to off-white powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H29NO2S

详细说明

Sigma Aldrich - U5760

Biochem/physiol Actions
BML-241 is a S1P3 (shingosine-1-phosphate receptor) specific antagonist. Treatment with 10 uM BML-241 results in a 40% inhibition of Ca influx in HeLa cells.