2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase ID: 119894
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)O
• InChI: InChI=1S/C12H12N2O5/c1-18-9-3-7-8(4-10(9)19-2)13-6-14(12(7)17)5-11(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
• InChIKey: BLAOOJUJAXUDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
• IUPAC Traditional name: (6,7-dimethoxy-4-oxoquinazolin-3-yl)acetic acid
• Synonyms: 2-(6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl)acetic acid; (6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07847633
• PubChem SID: 162108149
• PubChem CID: 9102265

CALCULATED PROPERTIES

• Acid pKa: 3.0029423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5362873
• LogD (pH = 7.4): -3.3835247
• Log P: -0.43409884
• Molar Refractivity: 66.8071 cm^3
• Polarizability: 24.36987 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%