4-(trifluoromethyl)quinoline-2,7-diol

• ChemBase ID: 155360
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1cc2c(cc(nc2cc1O)O)C(F)(F)F
• Canonical SMILES: Oc1ccc2c(c1)nc(cc2C(F)(F)F)O
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(16)14-8-3-5(15)1-2-6(7)8/h1-4,15H,(H,14,16)
• InChIKey: XAGSNZIBWDMNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)quinoline-2,7-diol
• IUPAC Traditional name: 4-(trifluoromethyl)quinoline-2,7-diol
• Synonyms: 2,7-Dihydroxy-4-trifluoromethylquinoline; Carbostyril 151; 2,7-二羟基-4-三氟甲基喹啉; 喹诺酮 151

Database IDs

• CAS Number: 73496-29-4
• MDL Number: MFCD00057298
• PubChem SID: 162249498; 24893183
• PubChem CID: 5393142

CALCULATED PROPERTIES

• Acid pKa: 8.289035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9952514
• LogD (pH = 7.4): 2.9437108
• Log P: 2.9960759
• Molar Refractivity: 50.2283 cm^3
• Polarizability: 19.284813 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C10H6F3NO2