[2-methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-6-yl]oxidanesulfonic acid

• ChemBase ID: 172724
• Molecular Formular: C16H14N2O5S
• Molecular Mass: 346.35776
• Monoisotopic Mass: 346.06234256
• SMILES: c1c(cc2c(c1)nc(n(c2=O)c1c(cccc1)C)C)OS(=O)(=O)O
• Canonical SMILES: Cc1ccccc1n1c(C)nc2c(c1=O)cc(cc2)OS(=O)(=O)O
• InChI: InChI=1S/C16H14N2O5S/c1-10-5-3-4-6-15(10)18-11(2)17-14-8-7-12(23-24(20,21)22)9-13(14)16(18)19/h3-9H,1-2H3,(H,20,21,22)
• InChIKey: IJZRNMIHUMAPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-6-yl]oxidanesulfonic acid
• IUPAC Traditional name: [2-methyl-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]oxidanesulfonic acid
• Synonyms: 2-Methyl-3-(2-methylphenyl)-6-(sulfooxy)-4(3H)-quinazolinone; Methaqualone 6-Sulfate

Database IDs

• CAS Number: 67982-38-1
• PubChem SID: 164228634
• PubChem CID: 71749992

CALCULATED PROPERTIES

• Acid pKa: -2.8817923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.013269537
• LogD (pH = 7.4): 0.013219581
• Log P: 1.5629331
• Molar Refractivity: 89.0781 cm^3
• Polarizability: 33.71482 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225990

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)