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

• ChemBase ID: 242125
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(nc(cc1)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1C)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3
• InChIKey: BBXGEZRYRMLKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-chloro-2-methylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD14155903
• PubChem SID: 164298035
• PubChem CID: 59650775

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7146423
• Log P: 1.7146424
• Molar Refractivity: 46.384 cm^3
• Polarizability: 17.613417 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7146391

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%