(1S,2R)-2-phenylcyclopropane-1-carboxylic acid

• ChemBase编号: 90337
• 分子式: C10H10O2
• 平均质量: 162.1852
• 单一同位素质量: 162.06807956
• SMILES: OC(=O)[C@@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: OC(=O)[C@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9-/m0/s1
• InChIKey: AHDDRJBFJBDEPW-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-phenylcyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,2R)-2-phenylcyclopropane-1-carboxylic acid
• 别名: (1R,2R)-rel-2-Phenyl-cyclopropanecarboxylic Acid; (+/-)-trans-2-Phenyl-1-cyclopropanecarboxylic Acid; NSC 40846; rac trans-2-Phenylcyclopropanecarboxylic Acid; (1R,2R)-2-Phenylcyclopropane-1-carboxylic acid; trans-2-Phenylcyclopropane-1-carboxylic acid

登记号

• CAS号: 939-90-2
• MDL号: MFCD00001292
• PubChem SID: 162077154
• PubChem CID: 736144

理论计算性质

• Acid pKa: 4.537067
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.970621
• LogD (pH = 7.4): -0.8014964
• Log P: 1.9772736
• 摩尔折射率: 44.6865 cm^3
• 极化性: 17.472937 Å^3
• 极化表面积: 37.3 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

• 溶解度: Chloroform; Dichloromethane; Ethanol
• 外观: Off-White Solid
• 熔点: 86-88°C

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - P319685

Intermediate in the production of 2C receptor agonists.

参考文献

• Mahindroo, N., et al.: J. Med. Chem., 52, 4277 (2009)