methyl 3,5-dichloropyridine-2-carboxylate

• ChemBase ID: 292598
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: COC(=O)c1ncc(Cl)cc1Cl
• Canonical SMILES: COC(=O)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
• InChIKey: SBQBPKUDXAELAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3,5-dichloropyridine-2-carboxylate
• Synonyms: Methyl 3,5-dichloropicolinate

Database IDs

• CAS Number: 5439-08-7
• PubChem SID: 180678129
• PubChem CID: 225523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1529899
• LogD (pH = 7.4): 2.15299
• Log P: 2.15299
• Molar Refractivity: 45.164 cm^3
• Polarizability: 17.816212 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%