2-(hydroxymethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 252790
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CO
• Canonical SMILES: OCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N2O2/c12-5-8-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,12H,5H2,(H,10,11,13)
• InChIKey: QXGGDTNBLBJSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-3H-quinazolin-4-one
• Synonyms: 2-(hydroxymethyl)quinazolin-4(3H)-one; 2-(hydroxymethyl)-4(3H)-quinazolinone

Database IDs

• CAS Number: 34637-40-6
• MDL Number: MFCD07339678
• PubChem SID: 164308700
• PubChem CID: 398447

CALCULATED PROPERTIES

• Acid pKa: 9.445859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.044654604
• LogD (pH = 7.4): -0.047081124
• Log P: -0.043807544
• Molar Refractivity: 49.0921 cm^3
• Polarizability: 17.469898 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -0.733

Product Information

• Purity: 95%