methyl 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylate

• ChemBase ID: 42946
• Molecular Formular: C8H7ClFNO3
• Molecular Mass: 219.5974832
• Monoisotopic Mass: 219.00984899
• SMILES: c1(c(nc(c(c1)F)OC)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)c(nc1Cl)OC
• InChI: InChI=1S/C8H7ClFNO3/c1-13-7-5(10)3-4(6(9)11-7)8(12)14-2/h3H,1-2H3
• InChIKey: KGWMUWXJNVKKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylate
• Synonyms: Methyl 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylate; 2-Chloro-5-fluoro-6-methoxy-3-(methoxycarbonyl)pyridine; Methyl 2-chloro-5-fluoro-6-methoxynicotinate

Database IDs

• CAS Number: 959616-64-9
• MDL Number: MFCD12025844
• PubChem SID: 162047709
• PubChem CID: 40148026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1627605
• LogD (pH = 7.4): 2.1627605
• Log P: 2.1627605
• Molar Refractivity: 48.7856 cm^3
• Polarizability: 18.25957 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%