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

• ChemBase ID: 272271
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C1(C(=O)O)(CCC(CC1)c1ccccc1)N.Cl
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/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);1H
• InChIKey: UWVFXIZTTMBTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380638
• PubChem SID: 164328181
• PubChem CID: 50988654

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

Physical Property

• Hydrophobicity(logP): -0.287

Product Information

• Purity: 95%