6-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 291480
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=c1[nH]c(C)nc2c1cc(O)cc2
• Canonical SMILES: Oc1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C9H8N2O2/c1-5-10-8-3-2-6(12)4-7(8)9(13)11-5/h2-4,12H,1H3,(H,10,11,13)
• InChIKey: QMCWCWOPKFEBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-2-methyl-3H-quinazolin-4-one
• Synonyms: 6-Hydroxy-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 1882-77-5
• MDL Number: MFCD01685973
• PubChem SID: 180677011
• PubChem CID: 3031701

CALCULATED PROPERTIES

• Acid pKa: 8.636814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44162124
• LogD (pH = 7.4): 0.4475444
• Log P: 0.4698752
• Molar Refractivity: 49.3708 cm^3
• Polarizability: 17.454802 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%