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

• ChemBase ID: 89162
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: O(c1c(ncc(c1)C(=O)OC)Cl)C
• Canonical SMILES: COC(=O)c1cnc(c(c1)OC)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-12-6-3-5(8(11)13-2)4-10-7(6)9/h3-4H,1-2H3
• InChIKey: XPHMEWSKODAWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915107-31-2
• PubChem SID: 162076046
• PubChem CID: 57336616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4256006
• LogD (pH = 7.4): 1.4256009
• Log P: 1.4256009
• Molar Refractivity: 48.2557 cm^3
• Polarizability: 18.43819 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon