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

• ChemBase ID: 252013
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: c12c(nc[nH]c1=O)cc(c(c2)N)F
• Canonical SMILES: Fc1cc2nc[nH]c(=O)c2cc1N
• InChI: InChI=1S/C8H6FN3O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,10H2,(H,11,12,13)
• InChIKey: QWHMKSRMYPVROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07847852
• PubChem SID: 164307923
• PubChem CID: 9070846

CALCULATED PROPERTIES

• Acid pKa: 10.242916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.028810978
• LogD (pH = 7.4): 0.038131293
• Log P: 0.038517777
• Molar Refractivity: 47.8162 cm^3
• Polarizability: 15.905392 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%