4-phenylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 292669
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: Cl.OC(=O)C1(CCNCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;/h1-5,13H,6-9H2,(H,14,15);1H
• InChIKey: XAFOQBKRECBLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: isonipecotic acid, 4-phenyl- hydrochloride
• Synonyms: 4-Phenylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 53484-76-7
• PubChem SID: 180678200
• PubChem CID: 42614249

CALCULATED PROPERTIES

• Acid pKa: 4.1625156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91742384
• LogD (pH = 7.4): -0.9022462
• Log P: -0.90209675
• Molar Refractivity: 57.6713 cm^3
• Polarizability: 22.680332 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%