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

• ChemBase ID: 68055
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: N1C(=O)NCc2cc(ccc12)O
• Canonical SMILES: O=C1NCc2c(N1)ccc(c2)O
• InChI: InChI=1S/C8H8N2O2/c11-6-1-2-7-5(3-6)4-9-8(12)10-7/h1-3,11H,4H2,(H2,9,10,12)
• InChIKey: LSIFCBMOLUDOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 6-hydroxy-3,4-dihydro-1H-quinazolin-2-one
• Synonyms: 6-Hydroxy-3,4-dihydroquinazolin-2(1H)-one

Database IDs

• CAS Number: 948552-89-4
• MDL Number: MFCD09842157
• PubChem SID: 162033787
• PubChem CID: 29939906

CALCULATED PROPERTIES

• Acid pKa: 9.296213
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.5486797
• LogD (pH = 7.4): 0.54330117
• Log P: 0.5487487
• Molar Refractivity: 45.0299 cm^3
• Polarizability: 16.24428 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%