1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 242526
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)c2nc(ccc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cccc(n1)C
• InChI: InChI=1S/C13H16N2O3/c1-9-5-4-6-10(14-9)12(16)15-8-3-2-7-11(15)13(17)18/h4-6,11H,2-3,7-8H2,1H3,(H,17,18)
• InChIKey: MYTFMYCKRMLWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09740196
• PubChem SID: 164298436
• PubChem CID: 16793373

CALCULATED PROPERTIES

• Acid pKa: 3.5605457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84256995
• LogD (pH = 7.4): -2.2520409
• Log P: 0.96576005
• Molar Refractivity: 64.9643 cm^3
• Polarizability: 24.915392 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%