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

• ChemBase ID: 120184
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n(c(n2)C)O
• InChI: InChI=1S/C9H8N2O3/c1-5-10-8-3-2-6(12)4-7(8)9(13)11(5)14/h2-4,12,14H,1H3
• InChIKey: KJHNGGVFROMDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3,6-dihydroxy-2-methylquinazolin-4-one
• Synonyms: 3,6-dihydroxy-2-methylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162214537
• PubChem CID: 56723726

CALCULATED PROPERTIES

• Acid pKa: 5.910825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32498014
• LogD (pH = 7.4): -1.0058434
• Log P: 0.46669346
• Molar Refractivity: 51.1354 cm^3
• Polarizability: 18.121998 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds