2-methyl-3-(2-methylphenyl)-3,4-dihydro(2H4)quinazolin-4-one

• ChemBase ID: 155356
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1ccc2c(c1)c(=O)n(c(n2)C)c1ccccc1C
• 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-methylphenyl)-3,4-dihydro(^2H₄)quinazolin-4-one
• IUPAC Traditional name: 2-methyl-3-(2-methylphenyl)(^2H₄)quinazolin-4-one
• Synonyms: 2-Methyl-3-(2-methylphenyl)-4(3H)-quinazolinone-5,6,7,8-d4; Methaqualone-d4; 2-甲基-3-(2-甲基苯基)-4(3H)-喹唑啉酮-5,6,7,8-d4; 安眠酮-d4

Database IDs

• CAS Number: 60124-85-8
• MDL Number: MFCD00079423
• PubChem SID: 162249494
• PubChem CID: 46912045

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: 28.388603 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-40
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: USDEA Schedule I; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C16H10D4N2O