2-methoxy-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 813945
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1CCc2nc(ncc2C1=O)OC
• Canonical SMILES: COc1ncc2c(n1)CCCC2=O
• InChI: InChI=1S/C9H10N2O2/c1-13-9-10-5-6-7(11-9)3-2-4-8(6)12/h5H,2-4H2,1H3
• InChIKey: VUVALQUTCVBCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-methoxy-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-methoxy-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• CAS Number: 21599-33-7

CALCULATED PROPERTIES

• Acid pKa: 15.661665
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7526447
• LogD (pH = 7.4): 0.752645
• Log P: 0.752645
• Molar Refractivity: 46.9764 cm^3
• Polarizability: 17.790104 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%