3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid

• ChemBase ID: 232454
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O5/c22-18(23)8-7-17-20-14-4-2-1-3-13(14)19(24)21(17)10-12-5-6-15-16(9-12)26-11-25-15/h1-6,9H,7-8,10-11H2,(H,22,23)
• InChIKey: FORZUZUJCGUUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]propanoic acid
• Synonyms: 3-(3-Benzo[1,3]dioxol-5-ylmethyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD04614660
• PubChem SID: 164288364
• PubChem CID: 3870901

CALCULATED PROPERTIES

• Acid pKa: 3.627916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26891226
• LogD (pH = 7.4): -1.1751599
• Log P: 1.958101
• Molar Refractivity: 93.5594 cm^3
• Polarizability: 34.972332 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%