2-phenylpiperidine-2-carboxylic acid

• ChemBase ID: 60633
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1NC(CCC1)(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCCN1)c1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-11(15)12(8-4-5-9-13-12)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,14,15)
• InChIKey: ROLZGXIJZZQJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 2-phenylpiperidine-2-carboxylic acid
• Synonyms: 2-Phenylpiperidine-2-carboxylic acid

Database IDs

• CAS Number: 72518-42-4
• MDL Number: MFCD09028352
• PubChem SID: 162026374
• PubChem CID: 16767306

CALCULATED PROPERTIES

• Acid pKa: 1.8814688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32335618
• LogD (pH = 7.4): -0.32477322
• Log P: -0.32333836
• Molar Refractivity: 57.2426 cm^3
• Polarizability: 22.678183 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false