3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

• ChemBase编号: 10505
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c1cc(cc2c1OCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H12O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1,3,7H,2,4-6H2,(H,12,13)
• InChIKey: DPQFYUVHQLRVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• 别名: 5-(2-Carboxyethyl)-2,3-dihydro-1-benzofuran; 3-(2,3-Dihydrobenzo[b]furan-5-yl)propanoic acid; 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid; 2,3-Dihydro-1-benzofuran-5-propanoic acid; 3-(2,3-Dihydrobenzofuran-5-yl)propanoic acid

登记号

• CAS号: 215057-28-6
• MDL号: MFCD03102298
• PubChem SID: 160973812
• PubChem CID: 2815405

理论计算性质

• Acid pKa: 4.247226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66368383
• LogD (pH = 7.4): -1.062994
• Log P: 1.93778
• 摩尔折射率: 51.7394 cm^3
• 极化性: 19.926456 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144-148°C; 92 - 94°C; 95-97°C
• 疏水性(logP): 1.807

安全信息

• 保存注意事项: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%
• 分类: Derivatives & analogs of Natural Compounds