2-(3-nitrophenyl)imidazo[1,2-a]pyrimidine

• ChemBase ID: 179904
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: c1cc(cc(c1)[N+](=O)[O-])c1cn2cccnc2n1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H8N4O2/c17-16(18)10-4-1-3-9(7-10)11-8-15-6-2-5-13-12(15)14-11/h1-8H
• InChIKey: ANQVNBDLIKNGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 2-(3-nitrophenyl)imidazo[1,2-a]pyrimidine
• Synonyms: 2-(3-Nitrophenyl)imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 134044-50-1
• PubChem SID: 164235814
• PubChem CID: 1474383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7797487
• LogD (pH = 7.4): 1.7803471
• Log P: 1.7803547
• Molar Refractivity: 65.8743 cm^3
• Polarizability: 25.213066 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%