methyl 4-chloro-2,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 240203
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(c(nc(cc1Cl)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)cc(nc1C)C
• InChI: InChI=1S/C9H10ClNO2/c1-5-4-7(10)8(6(2)11-5)9(12)13-3/h4H,1-3H3
• InChIKey: URFRUCMLMMXZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-chloro-2,6-dimethylpyridine-3-carboxylate
• Synonyms: methyl 4-chloro-2,6-dimethylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD22578443
• PubChem SID: 164296113
• PubChem CID: 71756492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5988022
• LogD (pH = 7.4): 1.6254841
• Log P: 1.6258354
• Molar Refractivity: 49.9142 cm^3
• Polarizability: 19.32554 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%