2-(2H-1,3-benzodioxol-5-yl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25413
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: n1c2c(c(cc1c1cc3c(OCO3)cc1)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H13NO4/c1-10-3-2-4-12-13(18(20)21)8-14(19-17(10)12)11-5-6-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DHOGZJSEQQNIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420050
• PubChem SID: 160988720
• PubChem CID: 25218878

CALCULATED PROPERTIES

• Acid pKa: 3.587446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0414267
• LogD (pH = 7.4): 0.6075869
• Log P: 3.9582138
• Molar Refractivity: 82.8078 cm^3
• Polarizability: 34.457794 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false