ethyl 4-methylpyridine-3-carboxylate hydrochloride

• ChemBase ID: 292921
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O=C(OCC)c1cnccc1C.Cl
• Canonical SMILES: Cc1ccncc1C(=O)OCC.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-3-12-9(11)8-6-10-5-4-7(8)2;/h4-6H,3H2,1-2H3;1H
• InChIKey: LFQRYSKZJUXMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylpyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-methylpyridine-3-carboxylate hydrochloride
• Synonyms: Ethyl 4-methylnicotinate hydrochloride

Database IDs

• CAS Number: 6316-72-9
• PubChem SID: 180678452
• PubChem CID: 2752401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6054227
• LogD (pH = 7.4): 1.6289691
• Log P: 1.6292797
• Molar Refractivity: 45.7162 cm^3
• Polarizability: 17.46131 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%