5-(morpholin-4-yl)thiophene-2-carboxylic acid

• ChemBase编号: 92202
• 分子式: C9H11NO3S
• 平均质量: 213.25354
• 单一同位素质量: 213.04596422
• SMILES: s1c(ccc1C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(s1)N1CCOCC1
• InChI: InChI=1S/C9H11NO3S/c11-9(12)7-1-2-8(14-7)10-3-5-13-6-4-10/h1-2H,3-6H2,(H,11,12)
• InChIKey: JCTWKLSFVFWKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(morpholin-4-yl)thiophene-2-carboxylic acid
• 别名: 5-morpholinothiophene-2-carboxylic acid; 2-Carboxy-5-(morpholin-4-yl)thiophene; 4-(5-Carboxythien-2-yl)morpholine; 5-(Morpholin-4-yl)thiophene-2-carboxylic acid 97%

登记号

• CAS号: 332345-27-4
• MDL号: MFCD06496461
• PubChem SID: 162078900
• PubChem CID: 4739090

理论计算性质

• Acid pKa: 4.1699834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.252116
• LogD (pH = 7.4): -1.4544045
• Log P: 1.5992495
• 摩尔折射率: 52.8671 cm^3
• 极化性: 19.90666 Å^3
• 极化表面积: 49.77 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

• 熔点: 135-137°C

安全信息

• 保存注意事项: Toxic/Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold

产品相关信息

• 纯度: 97%