1-amino-4-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 799790
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(CCC(CC1)c1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,16)
• InChIKey: TWAYLYPZRSXEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-4-phenylcyclohexane-1-carboxylic acid
• Synonyms: 1-amino-4-phenylcyclohexanecarboxylic acid

Database IDs

• CAS Number: 117259-23-1

CALCULATED PROPERTIES

• Acid pKa: 2.5629659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.038134474
• LogD (pH = 7.4): 0.037021108
• Log P: 0.038377218
• Molar Refractivity: 61.701 cm^3
• Polarizability: 24.447683 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%