ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

• ChemBase ID: 12247
• Molecular Formular: C7H5Cl2N3O4
• Molecular Mass: 266.0383
• Monoisotopic Mass: 264.96571102
• SMILES: c1(nc(c(c(n1)Cl)[N+](=O)[O-])C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc(Cl)nc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5Cl2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h2H2,1H3
• InChIKey: CXMOEGSGXAUCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate
• Synonyms: 2,6-Dichloro-4-(ethoxycarbonyl)-5-nitropyrimidine; Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

Database IDs

• CAS Number: 54368-61-5
• MDL Number: MFCD00831638
• PubChem SID: 160975554
• PubChem CID: 2761044

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2686272
• LogD (pH = 7.4): 2.2686272
• Log P: 2.2686272
• Molar Refractivity: 57.8136 cm^3
• Polarizability: 21.099794 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false