methyl 6-chloro-4-methoxypyridine-3-carboxylate

• ChemBase ID: 58905
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(cc(nc1)Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cc1OC)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-12-6-3-7(9)10-4-5(6)8(11)13-2/h3-4H,1-2H3
• InChIKey: CRTSQMSTPZTUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-methoxypyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-4-methoxypyridine-3-carboxylate

Database IDs

• CAS Number: 84332-02-5
• MDL Number: MFCD12198235
• PubChem SID: 162063668
• PubChem CID: 22498691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4255854
• LogD (pH = 7.4): 1.4256008
• Log P: 1.4256009
• Molar Refractivity: 48.2557 cm^3
• Polarizability: 18.42126 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%