methyl 6-chloro-3-methylpyridine-2-carboxylate

• ChemBase ID: 90484
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(c(ccc1Cl)C)C(=O)OC
• Canonical SMILES: Cc1ccc(nc1C(=O)OC)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-4-6(9)10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: XWPSWOKQWBNRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3-methylpyridine-2-carboxylate
• Synonyms: Methyl 6-chloro-3-methylpicolinate; 6-Chloro-2-(methoxycarbonyl)-3-methylpyridine; Methyl 6-chloro-3-methylpyridine-2-carboxylate; Methyl 6-chloro-3-methylpicolinate

Database IDs

• CAS Number: 878207-92-2
• MDL Number: MFCD12756112
• PubChem SID: 162077285
• PubChem CID: 45489870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.282544
• LogD (pH = 7.4): 2.282544
• Log P: 2.282544
• Molar Refractivity: 46.4617 cm^3
• Polarizability: 17.612747 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%