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

• ChemBase ID: 43485
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(C(=O)OC)cc(c(nc1)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)OC
• InChI: InChI=1S/C8H8ClNO3/c1-12-7-6(9)3-5(4-10-7)8(11)13-2/h3-4H,1-2H3
• InChIKey: JSHFMDFMGKDEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-methoxypyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-methoxynicotinate

Database IDs

• CAS Number: 220656-93-9
• MDL Number: MFCD12025914
• PubChem SID: 162048248
• PubChem CID: 15421661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.799881
• LogD (pH = 7.4): 1.7998813
• Log P: 1.7998813
• Molar Refractivity: 47.5079 cm^3
• Polarizability: 18.394234 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%