4,6-dichloro-2-methyl-5-nitropyrimidine

• ChemBase ID: 67196
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: c1(nc(c(c(n1)Cl)[N+](=O)[O-])Cl)C
• Canonical SMILES: Clc1nc(C)nc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H3Cl2N3O2/c1-2-8-4(6)3(10(11)12)5(7)9-2/h1H3
• InChIKey: OPXGPTXSLFZVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methyl-5-nitropyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-methyl-5-nitropyrimidine
• Synonyms: 4,6-Dichloro-2-methyl-5-nitropyrimidine

Database IDs

• CAS Number: 13162-43-1
• MDL Number: MFCD00060527
• PubChem SID: 162032932
• PubChem CID: 83192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2257915
• LogD (pH = 7.4): 2.2257915
• Log P: 2.2257915
• Molar Refractivity: 45.3994 cm^3
• Polarizability: 16.441778 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%