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

• ChemBase ID: 173053
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1ccc(c2c1c(=O)[nH]c(n2)C)OC
• Canonical SMILES: COc1cccc2c1nc(C)[nH]c2=O
• InChI: InChI=1S/C10H10N2O2/c1-6-11-9-7(10(13)12-6)4-3-5-8(9)14-2/h3-5H,1-2H3,(H,11,12,13)
• InChIKey: ZWCBMSNYXIFTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-methoxy-2-methyl-3H-quinazolin-4-one
• Synonyms: 8-Methoxy-2-methyl-4(1H)-quinazolinone; 8-Methoxy-2-methyl-4(3H)-quinazolinone

Database IDs

• CAS Number: 90915-45-0
• PubChem SID: 164228963
• PubChem CID: 10774026

CALCULATED PROPERTIES

• Acid pKa: 9.864118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61570036
• LogD (pH = 7.4): 0.61445373
• Log P: 0.6157692
• Molar Refractivity: 53.8531 cm^3
• Polarizability: 19.359259 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: White Solid