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

• ChemBase ID: 25311
• Molecular Formular: C17H11NO4
• Molecular Mass: 293.27354
• Monoisotopic Mass: 293.06880784
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H11NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2,(H,19,20)
• InChIKey: HPOVLKMMKKJBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00542927
• PubChem SID: 160988618
• PubChem CID: 673730

CALCULATED PROPERTIES

• Acid pKa: 3.5716991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5120612
• LogD (pH = 7.4): 0.08865446
• Log P: 3.4447925
• Molar Refractivity: 77.7666 cm^3
• Polarizability: 32.692474 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