N-(3-bromophenyl)-6-nitroquinazolin-4-amine

• ChemBase ID: 291721
• Molecular Formular: C14H9BrN4O2
• Molecular Mass: 345.15086
• Monoisotopic Mass: 343.99088755
• SMILES: O=[N+](c1cc2c(Nc3cccc(Br)c3)ncnc2cc1)[O-]
• Canonical SMILES: Brc1cccc(c1)Nc1ncnc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H9BrN4O2/c15-9-2-1-3-10(6-9)18-14-12-7-11(19(20)21)4-5-13(12)16-8-17-14/h1-8H,(H,16,17,18)
• InChIKey: MAVKGSSRIBVAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-6-nitroquinazolin-4-amine
• IUPAC Traditional name: N-(3-bromophenyl)-6-nitroquinazolin-4-amine
• Synonyms: N-(3-Bromophenyl)-6-nitroquinazolin-4-amine

Database IDs

• CAS Number: 169205-77-0
• MDL Number: MFCD11109844
• PubChem SID: 180677252
• PubChem CID: 5328041

CALCULATED PROPERTIES

• Acid pKa: 14.55213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.166741
• LogD (pH = 7.4): 4.1681643
• Log P: 4.168183
• Molar Refractivity: 81.5435 cm^3
• Polarizability: 31.408684 Å^3
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%