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

• ChemBase ID: 802454
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1(=O)CCc2nc(ncc2C1)OC
• Canonical SMILES: COc1ncc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C9H10N2O2/c1-13-9-10-5-6-4-7(12)2-3-8(6)11-9/h5H,2-4H2,1H3
• InChIKey: MGIBIQXCXNJLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 2-methoxy-7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 2-METHOXY-5,6,7,8-TETRAHYDROQUINAZOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.749017
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7177989
• LogD (pH = 7.4): 0.7178007
• Log P: 0.71780264
• Molar Refractivity: 46.8313 cm^3
• Polarizability: 17.803211 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%