8-methoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 804464
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1cc(c2[nH]c(=O)[nH]c(=O)c2c1)OC
• Canonical SMILES: COc1cccc2c1[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C9H8N2O3/c1-14-6-4-2-3-5-7(6)10-9(13)11-8(5)12/h2-4H,1H3,(H2,10,11,12,13)
• InChIKey: JOUZPZZMCYIDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 8-methoxy-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 8-METHOXYQUINAZOLINE-2,4(1H,3H)-DIONE

Database IDs

• CAS Number: 62484-14-4

CALCULATED PROPERTIES

• Acid pKa: 9.552629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2392384
• LogD (pH = 7.4): 1.2362742
• Log P: 1.2392763
• Molar Refractivity: 50.2393 cm^3
• Polarizability: 18.071041 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%