6-hydroxy-2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 170807
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1c(cc2c(c1)nc(n(c2=O)c1c(cccc1)C)C)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n(c(n2)C)c1ccccc1C
• InChI: InChI=1S/C16H14N2O2/c1-10-5-3-4-6-15(10)18-11(2)17-14-8-7-12(19)9-13(14)16(18)20/h3-9,19H,1-2H3
• InChIKey: NHGHFELYOIWDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-2-methyl-3-(2-methylphenyl)quinazolin-4-one
• Synonyms: 6-Hydroxy-2-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone; 6-Hydroxy-2-methyl-3-o-tolyl-4(3H)-quinazolinone; 2-Methyl-3-o-tolyl-6-hydroxy-4(3H)-quinazolinone; 2-Methyl-6-hydroxy-3-o-tolyl-4(3H)-quinazolinone; 6-Hydroxy-2-methyl-3-(o-tolyl)-4-quinazolone; 6-Hydroxy Methaqualone

Database IDs

• CAS Number: 5060-51-5
• PubChem SID: 164226717
• PubChem CID: 64016

CALCULATED PROPERTIES

• Acid pKa: 8.578106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8645706
• LogD (pH = 7.4): 2.8372219
• Log P: 2.864931
• Molar Refractivity: 79.0863 cm^3
• Polarizability: 28.959053 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946815

A metabolite Methaqualone (M225900). Controlled substance.

REFERENCES

• Ericsson, O., et al.: Acta Pharmaceut. Suecica, 15, 81 (1978)
• Wilson, K., et al.: Eur. J. Drug Metab. Pharmacokinet., 9, 301 (1978)