4-chloro-7-nitroquinazoline

• ChemBase ID: 294477
• Molecular Formular: C8H4ClN3O2
• Molecular Mass: 209.58926
• Monoisotopic Mass: 208.99920406
• SMILES: O=[N+](c1cc2ncnc(Cl)c2cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ncnc2Cl
• InChI: InChI=1S/C8H4ClN3O2/c9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-4H
• InChIKey: CCCGYXZEVXWXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-nitroquinazoline
• IUPAC Traditional name: 4-chloro-7-nitroquinazoline
• Synonyms: 4-Chloro-7-nitroquinazoline

Database IDs

• CAS Number: 19815-17-9
• MDL Number: MFCD00033667
• PubChem SID: 180680008
• PubChem CID: 830680

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1892686
• LogD (pH = 7.4): 2.1892686
• Log P: 2.1892686
• Molar Refractivity: 50.9871 cm^3
• Polarizability: 19.90103 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%