methyl 2,5-dichloropyridine-4-carboxylate

• ChemBase ID: 44607
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(C(=O)OC)c(cnc(c1)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ncc1Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
• InChIKey: OJTXNNHRMCEWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,5-dichloropyridine-4-carboxylate
• Synonyms: Methyl 2,5-dichloroisonicotinate

Database IDs

• CAS Number: 623585-74-0
• MDL Number: MFCD09951944
• PubChem SID: 162049370
• PubChem CID: 25918842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.187317
• LogD (pH = 7.4): 2.187317
• Log P: 2.187317
• Molar Refractivity: 46.5973 cm^3
• Polarizability: 17.846888 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 29 °C; 28-29°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%