7-(trifluoromethyl)isoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 179011
• Molecular Formular: C11H7ClF3NO2
• Molecular Mass: 277.6269896
• Monoisotopic Mass: 277.01174081
• SMILES: c1c(cc2c(c1)cc(nc2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)c1ncc2c(c1)ccc(c2)C(F)(F)F.Cl
• InChI: InChI=1S/C11H6F3NO2.ClH/c12-11(13,14)8-2-1-6-4-9(10(16)17)15-5-7(6)3-8;/h1-5H,(H,16,17);1H
• InChIKey: QDKGTNFHBSRKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)isoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-(trifluoromethyl)isoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 7-(Trifluoromethyl)isoquinoline-3-carboxylic Acid Hydrochloride; 7-(Trifluoromethyl)-3-isoquinolinecarboxylic Acid Hydrochloride

Database IDs

• PubChem SID: 164234921
• PubChem CID: 71752734

CALCULATED PROPERTIES

• Acid pKa: 1.0295454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9071563
• LogD (pH = 7.4): -0.4811066
• Log P: 1.2126524
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 20.403301 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791305

An isoquinoline derivative used as an intermediate in the preparation of various pharmaceutical compounds.