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

• ChemBase ID: 57010
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: c1cc(c2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O)Cl
• Canonical SMILES: Oc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H10ClNO3/c17-13-6-2-5-11-12(16(20)21)8-14(18-15(11)13)9-3-1-4-10(19)7-9/h1-8,19H,(H,20,21)
• InChIKey: LPDRLEUXWCWYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 669739-31-5
• MDL Number: MFCD03421936
• PubChem SID: 162061773
• PubChem CID: 4677420

CALCULATED PROPERTIES

• Acid pKa: 3.5621595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1899304
• LogD (pH = 7.4): 0.76354206
• Log P: 4.1220384
• Molar Refractivity: 78.7854 cm^3
• Polarizability: 32.71683 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