2-bromo-5-nitropyrimidine

• ChemBase ID: 67834
• Molecular Formular: C4H2BrN3O2
• Molecular Mass: 203.98158
• Monoisotopic Mass: 202.93303832
• SMILES: c1(ncc(cn1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C4H2BrN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
• InChIKey: LTZZMWXCPNGVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitropyrimidine
• IUPAC Traditional name: 2-bromo-5-nitropyrimidine
• Synonyms: 2-Bromo-5-nitropyrimidine

Database IDs

• CAS Number: 1210824-80-8
• MDL Number: MFCD07778612
• PubChem SID: 162033569
• PubChem CID: 44631870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0483228
• LogD (pH = 7.4): 1.0483228
• Log P: 1.0483228
• Molar Refractivity: 37.1403 cm^3
• Polarizability: 13.785506 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%