2-(6,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetic acid

• ChemBase ID: 56027
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c12c(C(CC(=O)N1)CC(=O)O)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2C(CC(=O)Nc2cc1OC)CC(=O)O
• InChI: InChI=1S/C13H15NO5/c1-18-10-5-8-7(4-13(16)17)3-12(15)14-9(8)6-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: MGHAPYBRWPXHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetic acid
• IUPAC Traditional name: (6,7-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetic acid
• Synonyms: (6,7-Dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11983432
• PubChem SID: 162060790
• PubChem CID: 42647412

CALCULATED PROPERTIES

• Acid pKa: 3.7771983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1115987
• LogD (pH = 7.4): -2.6600835
• Log P: 0.6126223
• Molar Refractivity: 67.9273 cm^3
• Polarizability: 25.644138 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false