2-(hydroxymethyl)-2-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 41142
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1C(Nc2c(C1=O)cccc2)(c1ccccc1)CO
• Canonical SMILES: OCC1(NC(=O)c2c(N1)cccc2)c1ccccc1
• InChI: InChI=1S/C15H14N2O2/c18-10-15(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)14(19)17-15/h1-9,16,18H,10H2,(H,17,19)
• InChIKey: YNMVIRAYJOOCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-2-phenyl-1,3-dihydroquinazolin-4-one
• Synonyms: 2-(Hydroxymethyl)-2-phenyl-2,3-dihydro-4(1H)-quinazolinone

Database IDs

• CAS Number: 308832-66-8
• MDL Number: MFCD05021861
• PubChem SID: 162045905
• PubChem CID: 2763821

CALCULATED PROPERTIES

• Acid pKa: 10.686142
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.593369
• LogD (pH = 7.4): 2.5931668
• Log P: 2.5933714
• Molar Refractivity: 74.008 cm^3
• Polarizability: 27.459873 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 216 °C; 213-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%