3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 113413
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12N2O4/c19-15-11-3-1-2-4-12(11)17-16(20)18(15)8-10-5-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,17,20)
• InChIKey: RRHWHVALNDQRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1H-quinazoline-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)quinazoline-2,4(1{H},3{H})-dione

Database IDs

• MDL Number: MFCD05032477
• PubChem SID: 162098802
• PubChem CID: 4095680

CALCULATED PROPERTIES

• Acid pKa: 11.407374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9683297
• LogD (pH = 7.4): 2.9682896
• Log P: 2.9683301
• Molar Refractivity: 79.0523 cm^3
• Polarizability: 29.409012 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.911

Product Information

• Purity: 95+%