methyl 4-chloropyridine-3-carboxylate

• ChemBase ID: 54213
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1cncc(c1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3
• InChIKey: SNZRPPBWRSEVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63592-85-8
• MDL Number: MFCD10568268
• PubChem SID: 162058976
• PubChem CID: 12574055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3626666
• LogD (pH = 7.4): 1.3630897
• Log P: 1.363095
• Molar Refractivity: 40.7312 cm^3
• Polarizability: 15.81934 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 98%