6-hydroxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75457
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c[nH]c(=O)c2cc(ccc12)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H6N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4,11H,(H,9,10,12)
• InChIKey: QJRNXXLTDWMENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-3H-quinazolin-4-one
• Synonyms: 3,4-Dihydro-6-hydroxy-4-oxoquinazoline; 6-Hydroxyquinazolin-4(3H)-one 98%

Database IDs

• CAS Number: 16064-10-1
• MDL Number: MFCD00804841
• PubChem SID: 162040375
• PubChem CID: 3031697

CALCULATED PROPERTIES

• Acid pKa: 8.667724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40808004
• LogD (pH = 7.4): 0.3989995
• Log P: 0.42117646
• Molar Refractivity: 44.8803 cm^3
• Polarizability: 15.625693 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant