methyl 2-(piperidin-1-yl)pyridine-4-carboxylate

• ChemBase ID: 78599
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: n1ccc(cc1N1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCCCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12(15)10-5-6-13-11(9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: CCOBIXWZODVNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-1-yl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(piperidin-1-yl)pyridine-4-carboxylate
• Synonyms: methyl 2-piperidinoisonicotinate; Methyl 2-piperidin-1-ylpyridin-4-ylcarboxylate; Methyl 2-piperidin-1-ylisonicotinate 97+%

Database IDs

• CAS Number: 888070-05-1
• MDL Number: MFCD08741429
• PubChem SID: 162043362
• PubChem CID: 18525843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2478712
• LogD (pH = 7.4): 2.3110454
• Log P: 2.3119178
• Molar Refractivity: 62.8105 cm^3
• Polarizability: 23.476091 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%