2-amino-2-cyclohexyl-2-phenylacetic acid

• ChemBase ID: 112308
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: NC(C1CCCCC1)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)(C1CCCCC1)N
• InChI: InChI=1S/C14H19NO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10,15H2,(H,16,17)
• InChIKey: BRBQDZBKZKUUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-cyclohexyl-2-phenylacetic acid
• IUPAC Traditional name: amino(cyclohexyl)phenylacetic acid
• Synonyms: CYCLOHEXYLPHENYLGLYCINE

Database IDs

• CAS Number: 57496-24-9
• PubChem SID: 162098165
• PubChem CID: 20293071

CALCULATED PROPERTIES

• Acid pKa: 2.4221742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7174497
• LogD (pH = 7.4): 0.7114668
• Log P: 0.7174813
• Molar Refractivity: 66.071 cm^3
• Polarizability: 26.362488 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223449

MP Biomedicals Rare Chemical collection