2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 62542
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(=O)[nH]c(nc2c1cccc2)C
• Canonical SMILES: Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
• InChIKey: FIEYHAAMDAPVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-methyl-4(3H)-quinazolinone
• Synonyms: 2-Methyl-3H-quinazolin-4-one; 2-Methyl-4(3H)-quinazolinone; 2-甲基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 1769-24-0
• EC Number: 217-189-2
• MDL Number: MFCD00006887
• PubChem SID: 24849777; 162028281
• PubChem CID: 15674

CALCULATED PROPERTIES

• Acid pKa: 9.975684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7647784
• LogD (pH = 7.4): 0.7727963
• Log P: 0.7734405
• Molar Refractivity: 47.3899 cm^3
• Polarizability: 16.822115 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: VA3677000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8N2O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 158836

Packaging
10 g in poly bottle