4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 97713
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: FC(c1ccc2c(c1)ncc(c2O)C(=O)O)(F)F
• Canonical SMILES: OC(=O)c1cnc2c(c1O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: BIRIVPOTERXIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylic acid; 3-Carboxy-4-hydroxy-7-(trifluoromethyl)quinoline; 4-Hydroxy-7-(trifluoromethyl)quinoline-3-carboxylic acid 85%; 4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid; 4-羟基-7-三氟甲基-3-喹啉羧酸

Database IDs

• CAS Number: 574-92-5
• EC Number: 209-377-8
• MDL Number: MFCD00006771
• PubChem SID: 24851573; 162084276
• PubChem CID: 68459

CALCULATED PROPERTIES

• Acid pKa: 3.5517888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0034332
• LogD (pH = 7.4): -0.36780116
• Log P: 3.0127666
• Molar Refractivity: 55.1901 cm^3
• Polarizability: 21.102516 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-260 °C (dec.)(lit.); 259-260°C

Safety Information

• Storage Warning: Irritant
• RTECS: VB2188000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CSNK2A1(1457)

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C11H6F3NO3

DETAILS

Sigma Aldrich - 192961

Packaging
10 g in poly bottle