8-amino-7-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 799515
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1c(c(c2nc[nH]c(=O)c2c1)N)C
• Canonical SMILES: Cc1ccc2c(c1N)nc[nH]c2=O
• InChI: InChI=1S/C9H9N3O/c1-5-2-3-6-8(7(5)10)11-4-12-9(6)13/h2-4H,10H2,1H3,(H,11,12,13)
• InChIKey: GOROXGIVCVYEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-amino-7-methyl-3H-quinazolin-4-one
• Synonyms: 8-amino-7-methylquinazolin-4(3H)-one

CALCULATED PROPERTIES

• Acid pKa: 10.23093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4041866
• LogD (pH = 7.4): 0.40876183
• Log P: 0.40923724
• Molar Refractivity: 52.641 cm^3
• Polarizability: 17.900036 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%