N-[4-oxo-2-(propan-2-yl)-3,4-dihydroquinazolin-3-yl]acetamide

• ChemBase ID: 135783
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: CC(C)c1nc2ccccc2c(=O)n1NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(nc2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)12-14-11-7-5-4-6-10(11)13(18)16(12)15-9(3)17/h4-8H,1-3H3,(H,15,17)
• InChIKey: IABUZCGOUHAHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-oxo-2-(propan-2-yl)-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC Traditional name: N-(2-isopropyl-4-oxoquinazolin-3-yl)acetamide
• Synonyms: 3-Acetylamino-2-isopropyl-4(3H)-quinazolinone; 3-乙酰氨基-2-异丙基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 144522-58-7
• MDL Number: MFCD05664383
• PubChem SID: 162230055; 24882561
• PubChem CID: 15207038

CALCULATED PROPERTIES

• Acid pKa: 9.512672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4273562
• LogD (pH = 7.4): 1.424556
• Log P: 1.4275132
• Molar Refractivity: 69.4572 cm^3
• Polarizability: 25.412104 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C13H15N3O2