2-amino-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 302395
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: Cc1ccc2c(c1)c(=O)[nH]c(n2)N
• Canonical SMILES: Cc1ccc2c(c1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C9H9N3O/c1-5-2-3-7-6(4-5)8(13)12-9(10)11-7/h2-4H,1H3,(H3,10,11,12,13)
• InChIKey: DJYDUJAKTAWKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-amino-6-methyl-3H-quinazolin-4-one
• Synonyms: 2-Amino-6-methyl-4(3H)-quinazolone; 2-氨基-6-甲基-4(3H)-喹唑酮

Database IDs

• CAS Number: 50440-82-9
• MDL Number: MFCD00236015
• Beilstein Number: 609421

CALCULATED PROPERTIES

• Acid pKa: 11.42158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58011997
• LogD (pH = 7.4): 1.002295
• Log P: 1.010483
• Molar Refractivity: 51.2299 cm^3
• Polarizability: 17.892336 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%