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

• ChemBase ID: 25598
• Molecular Formular: C17H10ClNO4
• Molecular Mass: 327.7186
• Monoisotopic Mass: 327.02983549
• SMILES: n1c2c(c(cc1c1cc3c(OCO3)cc1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H10ClNO4/c18-12-3-1-2-10-11(17(20)21)7-13(19-16(10)12)9-4-5-14-15(6-9)23-8-22-14/h1-7H,8H2,(H,20,21)
• InChIKey: BACYTQQAAZNBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422163
• PubChem SID: 160988905
• PubChem CID: 25218920

CALCULATED PROPERTIES

• Acid pKa: 3.562274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.116818
• LogD (pH = 7.4): 0.69290435
• Log P: 4.048837
• Molar Refractivity: 82.5714 cm^3
• Polarizability: 34.568653 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