6-chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 57005
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: c1(ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C16H10ClNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)
• InChIKey: ZNQXAJKEJJLIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 724749-33-1
• MDL Number: MFCD03421935
• PubChem SID: 162061768
• PubChem CID: 3755294

CALCULATED PROPERTIES

• Acid pKa: 3.556875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1840367
• LogD (pH = 7.4): 0.76153207
• Log P: 4.1220384
• Molar Refractivity: 78.7854 cm^3
• Polarizability: 32.690434 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false