2-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 18682
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-9-3-2-6-14(8-9)11-7-10(12(15)16)4-5-13-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
• InChIKey: OPDQXUZZPJEEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4'-carboxylic acid; 2-(3-METHYLPIPERIDIN-1-YL)-ISONICOTINIC ACID

Database IDs

• CAS Number: 883544-59-0
• MDL Number: MFCD04115215
• PubChem SID: 160981989
• PubChem CID: 6496940

CALCULATED PROPERTIES

• Acid pKa: 0.8918544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6323125
• LogD (pH = 7.4): 0.24154416
• Log P: 0.6405789
• Molar Refractivity: 62.513 cm^3
• Polarizability: 23.227129 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%