7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 251856
• Molecular Formular: C8H4FN3O3
• Molecular Mass: 209.1340632
• Monoisotopic Mass: 209.02366922
• SMILES: c1([N+](=O)[O-])cc2c(nc[nH]c2=O)cc1F
• Canonical SMILES: [O-][N+](=O)c1cc2c(=O)[nH]cnc2cc1F
• InChI: InChI=1S/C8H4FN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
• InChIKey: VTUAEMSZEIGQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-fluoro-6-nitro-3H-quinazolin-4-one
• Synonyms: 7-fluoro-6-nitroquinazolin-4(3H)-one

Database IDs

• CAS Number: 162012-69-3
• MDL Number: MFCD07841697
• PubChem SID: 164307766
• PubChem CID: 7063911

CALCULATED PROPERTIES

• Acid pKa: 10.157006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8074166
• LogD (pH = 7.4): 0.80675536
• Log P: 0.80742794
• Molar Refractivity: 50.4405 cm^3
• Polarizability: 16.818008 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%