2-methyl-3-[2-(2H3)methyl(3,5-2H2)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 172711
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1ccc2c(c1)nc(n(c2=O)c1c(cccc1)C)C
• Canonical SMILES: Cc1nc2ccccc2c(=O)n1c1ccccc1C
• InChI: InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
• InChIKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(^2H₃)methyl(3,5-^2H₂)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-methyl-3-[2-(^2H₃)methyl(3,5-^2H₂)phenyl]quinazolin-4-one
• Synonyms: 2-Methyl-3-(2-methyl-phenyl)-4(3H)-quinazolinone-d5; Sopor-d5; Quaalude-d5; Mandrax-d5; 3,4-Dihydro-2-methyl-4-oxo-3-o-tolylquinazoline-d5; Metolquizolone-d5; QZ-2-d5; Parest-d5; Somnafac-d5; NSC 111388-d5; NSC 126877-d5; NSC 631628-d5; Methaqualone-d5

Database IDs

• CAS Number: 1184966-71-9
• PubChem SID: 164228621
• PubChem CID: 71749978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1684964
• LogD (pH = 7.4): 3.1684964
• Log P: 3.1684964
• Molar Refractivity: 77.1054 cm^3
• Polarizability: 28.455019 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ether
• Apperance: Crystalline Solid
• Melting Point: 1200C

DETAILS

Toronto Research Chemicals - M225902

A labelled quinazoline sedative-hypnotic. Controlled substance.

REFERENCES

• Brown, S.S., et al.: Clin. Pharmacol. Ther., 14, 314 (1973)
• Patel, M., et al.: Anal. Profiles Drug Subs., 4, 245 (1973)