1,2-dihydroquinazolin-2-one

• ChemBase ID: 287942
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=c1[nH]c2c(cccc2)cn1
• Canonical SMILES: O=c1ncc2c([nH]1)cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)
• InChIKey: AVRPFRMDMNDIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 1H-quinazolin-2-one
• Synonyms: Quinazolin-2(1H)-one

Database IDs

• CAS Number: 7471-58-1
• PubChem SID: 180673473
• PubChem CID: 344381

CALCULATED PROPERTIES

• Acid pKa: 10.29511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1693612
• LogD (pH = 7.4): 1.1688428
• Log P: 1.1693678
• Molar Refractivity: 43.1388 cm^3
• Polarizability: 15.19486 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%