3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

• ChemBase ID: 222871
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)O
• InChI: InChI=1S/C13H14N2O5/c1-19-10-5-8-9(6-11(10)20-2)14-7-15(13(8)18)4-3-12(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: YNJIHAACNFPELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoic acid
• Synonyms: 3-(6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD08261054
• PubChem SID: 164278781
• PubChem CID: 9533923

CALCULATED PROPERTIES

• Acid pKa: 3.3043034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.984343
• LogD (pH = 7.4): -3.1070375
• Log P: -0.10496322
• Molar Refractivity: 71.5065 cm^3
• Polarizability: 26.189528 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds