2-(2-methylpiperidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 48461
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2C(C)CCCC2)cc(C(=O)O)ccn1
• Canonical SMILES: CC1CCCCN1c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-9-4-2-3-7-14(9)11-8-10(12(15)16)5-6-13-11/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)
• InChIKey: YTEJLAUMPOIDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpiperidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-methylpiperidin-1-yl)pyridine-4-carboxylic acid; 2-(2-Methyl-1-piperidinyl)isonicotinic acid

Database IDs

• MDL Number: MFCD11131978
• PubChem SID: 162053224
• PubChem CID: 43176701

CALCULATED PROPERTIES

• Acid pKa: 0.8928137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68531775
• LogD (pH = 7.4): 0.27771428
• Log P: 0.69413805
• Molar Refractivity: 62.4602 cm^3
• Polarizability: 23.227032 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%