6-oxo-5,6,7,8-tetrahydroquinazoline-2-carbaldehyde

• ChemBase ID: 802457
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C1(=O)CCc2nc(ncc2C1)C=O
• Canonical SMILES: O=Cc1ncc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C9H8N2O2/c12-5-9-10-4-6-3-7(13)1-2-8(6)11-9/h4-5H,1-3H2
• InChIKey: UPVBYYVVHUDVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5,6,7,8-tetrahydroquinazoline-2-carbaldehyde
• IUPAC Traditional name: 6-oxo-7,8-dihydro-5H-quinazoline-2-carbaldehyde
• Synonyms: 6-OXO-5,6,7,8-TETRAHYDROQUINAZOLINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.400594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0944886
• LogD (pH = 7.4): 1.0944861
• Log P: 1.0944904
• Molar Refractivity: 46.6538 cm^3
• Polarizability: 17.193903 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%