1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 67653
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N1C(=O)Nc2c(C1)cccc2
• Canonical SMILES: O=C1NCc2c(N1)cccc2
• InChI: InChI=1S/C8H8N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H2,9,10,11)
• InChIKey: CTOUNZIAEBIWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3,4-dihydro-1H-quinazolin-2-one
• Synonyms: Benzoyleneurea

Database IDs

• CAS Number: 86-96-4
• PubChem SID: 162033388
• PubChem CID: 12360756

CALCULATED PROPERTIES

• Acid pKa: 13.081019
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.852314
• LogD (pH = 7.4): 0.85231316
• Log P: 0.852314
• Molar Refractivity: 43.049 cm^3
• Polarizability: 15.610885 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%