4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 287365
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: OC(=O)C1(CCNCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCNCC1)c1ccccc1
• InChI: InChI=1S/C12H15NO2/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)
• InChIKey: DZZGGKPKWGPNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3627-45-0
• MDL Number: MFCD00242586
• PubChem SID: 180672896
• PubChem CID: 19259

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+%