3-[3-(2,4-dimethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid

• ChemBase ID: 232222
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1n1c(CCC(=O)O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O5/c1-25-12-7-8-15(16(11-12)26-2)21-17(9-10-18(22)23)20-14-6-4-3-5-13(14)19(21)24/h3-8,11H,9-10H2,1-2H3,(H,22,23)
• InChIKey: ULLHDUFPHRLHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,4-dimethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]propanoic acid
• Synonyms: 3-[3-(2,4-Dimethoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD04610215
• PubChem SID: 164288132
• PubChem CID: 2451261

CALCULATED PROPERTIES

• Acid pKa: 3.4893363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16266899
• LogD (pH = 7.4): -1.213948
• Log P: 2.1645951
• Molar Refractivity: 95.8839 cm^3
• Polarizability: 35.86523 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%