methyl 6-chloro-2-methoxypyridine-3-carboxylate

• ChemBase ID: 58904
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(nc(cc1)Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1OC)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-12-7-5(8(11)13-2)3-4-6(9)10-7/h3-4H,1-2H3
• InChIKey: KUJLWEWWBOZDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-2-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-2-methoxypyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-2-methoxypyridine-3-carboxylate; Methyl 6-chloro-2-methoxynicotinate

Database IDs

• CAS Number: 65515-32-4
• MDL Number: MFCD15142741
• PubChem SID: 162063667
• PubChem CID: 10560015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0200584
• LogD (pH = 7.4): 2.0200584
• Log P: 2.0200584
• Molar Refractivity: 48.5692 cm^3
• Polarizability: 18.426514 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 57 °C; 56-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%