(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid

• ChemBase ID: 165190
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1cccc(c1)[C@](C1CCCCC1)(O)C(=O)O
• Canonical SMILES: OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1
• InChIKey: YTRNSQPXEDGWMR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
• IUPAC Traditional name: (S)-cyclohexyl(hydroxy)phenylacetic acid
• Synonyms: (αS)-α-Cyclohexyl-α-hydroxy-benzeneacetic Acid; (S)-(+)-α-Phenyl-cyclohexaneglycolic Acid; (S)-2-Cyclohexyl-2-hydroxy-phenylacetic Acid

Database IDs

• CAS Number: 20585-34-6
• PubChem SID: 162259323
• PubChem CID: 777375

CALCULATED PROPERTIES

• Acid pKa: 4.027028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6025267
• LogD (pH = 7.4): -0.057286497
• Log P: 3.0860767
• Molar Refractivity: 64.4135 cm^3
• Polarizability: 25.455631 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 143-145°C

Safety Information

• Storage Condition: -20°C Freezer