methyl 4-chloro-3-methylpyridine-2-carboxylate

• ChemBase ID: 239133
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(ccn1)Cl)C)C(=O)OC
• Canonical SMILES: Cc1c(nccc1Cl)C(=O)OC
• InChI: InChI=1S/C8H8ClNO2/c1-5-6(9)3-4-10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: VAWDFIIBJHTUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-3-methylpyridine-2-carboxylate
• Synonyms: methyl 4-chloro-3-methylpyridine-2-carboxylate; Methyl 4-chloro-3-methylpicolinate

Database IDs

• CAS Number: 1260764-76-8
• MDL Number: MFCD09839160
• PubChem SID: 164295043
• PubChem CID: 55277249

CALCULATED PROPERTIES

• 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): 2.0623062
• LogD (pH = 7.4): 2.062366
• Log P: 2.0623667
• Molar Refractivity: 45.4004 cm^3
• Polarizability: 17.559319 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%; 95+%; 97%; 98%