3-cyclopropyl-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 277954
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(CC(=O)O)(C1CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)CC(c1ccccc1)(C1CC1)O
• InChI: InChI=1S/C12H14O3/c13-11(14)8-12(15,10-6-7-10)9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,13,14)
• InChIKey: UZPRCDDDTTZRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: 3-cyclopropyl-3-hydroxy-3-phenylpropanoic acid
• Synonyms: 3-cyclopropyl-3-hydroxy-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD11936034
• PubChem SID: 164333864
• PubChem CID: 53621861

CALCULATED PROPERTIES

• Acid pKa: 4.4427137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59269446
• LogD (pH = 7.4): -1.1697078
• Log P: 1.6850052
• Molar Refractivity: 55.1597 cm^3
• Polarizability: 21.780535 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%