6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 268705
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2ncc(C(=O)O)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-9-4-6-14(7-5-9)11-3-2-10(8-13-11)12(15)16/h2-3,8-9H,4-7H2,1H3,(H,15,16)
• InChIKey: YQPINMZQOZZKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09043711
• PubChem SID: 164324615
• PubChem CID: 16771416

CALCULATED PROPERTIES

• Acid pKa: 1.9780571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5371336
• LogD (pH = 7.4): -0.41755044
• Log P: 0.59121484
• Molar Refractivity: 62.59 cm^3
• Polarizability: 23.226227 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%