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

• ChemBase ID: 250494
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: [nH]1c(nc2c(c1=O)cccc2)C(OC)OC
• Canonical SMILES: COC(c1nc2ccccc2c(=O)[nH]1)OC
• InChI: InChI=1S/C11H12N2O3/c1-15-11(16-2)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6,11H,1-2H3,(H,12,13,14)
• InChIKey: DHYBRTPMJKSWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06347483
• PubChem SID: 164306404
• PubChem CID: 2090108

CALCULATED PROPERTIES

• Acid pKa: 8.879267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9535242
• LogD (pH = 7.4): 0.9412268
• Log P: 0.9537058
• Molar Refractivity: 59.7929 cm^3
• Polarizability: 21.930828 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%