methyl 4,6-dichloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 45227
• Molecular Formular: C7H4Cl2N2O4
• Molecular Mass: 251.02366
• Monoisotopic Mass: 249.95481198
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cnc1Cl)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1Cl)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H4Cl2N2O4/c1-15-7(12)3-2-10-6(9)5(4(3)8)11(13)14/h2H,1H3
• InChIKey: WEVGYEXAMYIOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloro-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 4,6-dichloro-5-nitronicotinate

Database IDs

• CAS Number: 89247-05-2
• MDL Number: MFCD13193110
• PubChem SID: 162049990
• PubChem CID: 45588064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.127301
• LogD (pH = 7.4): 2.127301
• Log P: 2.127301
• Molar Refractivity: 53.922 cm^3
• Polarizability: 20.003859 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 66 °C; 65-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%