6-phenylpiperidine-2-carboxylic acid

• ChemBase ID: 811708
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1CC(NC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCC(N1)c1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-3,5-6,10-11,13H,4,7-8H2,(H,14,15)
• InChIKey: XMXVAHHWCXAWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 6-phenylpiperidine-2-carboxylic acid
• Synonyms: 6-PHENYL-PIPERIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 1219143-12-0

CALCULATED PROPERTIES

• Acid pKa: 2.0384476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3394338
• LogD (pH = 7.4): -0.34081268
• Log P: -0.33939007
• Molar Refractivity: 56.9481 cm^3
• Polarizability: 22.6801 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%