methyl 3-chloropyridine-4-carboxylate

• ChemBase ID: 287332
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=C(OC)c1ccncc1Cl
• Canonical SMILES: COC(=O)c1ccncc1Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
• InChIKey: UWSWHAPVUHNFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-chloropyridine-4-carboxylate
• Synonyms: Methyl 3-chloroisonicotinate

Database IDs

• CAS Number: 98273-79-1
• MDL Number: MFCD09910337
• PubChem SID: 180672863
• PubChem CID: 15324397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3630052
• LogD (pH = 7.4): 1.3630939
• Log P: 1.363095
• Molar Refractivity: 40.7312 cm^3
• Polarizability: 15.83079 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%