2-methyl-3-[2-(2H3)methyl(2H4)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 157250
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1ccc(c(c1)C)n1c(nc2ccccc2c1=O)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(^2H₄)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-methyl-3-[2-(^2H₃)methyl(^2H₄)phenyl]quinazolin-4-one
• Synonyms: Methaqualone-tolyl-d7 solution; Methaqualone-d7 solution; 安眠酮-甲基苯基-d7 溶液; 安眠酮-d7 溶液

Database IDs

• CAS Number: 136765-41-8
• MDL Number: MFCD00673289
• PubChem SID: 162251387; 24882044; 24882045
• PubChem CID: 16217593

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: 28.463787 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 48.2 °F; 9 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Highly toxic (T+)
• UN Number: 1992
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-39/23/24/25; 11-26/27/28-39/23/24/25
• Safety Statements: 16-36/37-45; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1992 3/PG 1
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C16D7H7N2O