2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 811945
• Molecular Formular: C17H16FNO3
• Molecular Mass: 301.3122432
• Monoisotopic Mass: 301.1114216
• SMILES: c1cc2c(cc1OC)CCN(C2C(=O)O)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)CCN(C2C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO3/c1-22-14-6-7-15-11(10-14)8-9-19(16(15)17(20)21)13-4-2-12(18)3-5-13/h2-7,10,16H,8-9H2,1H3,(H,20,21)
• InChIKey: GGONKEAAHKUABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 2-(4-FLUORO-PHENYL)-6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8975067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9125197
• LogD (pH = 7.4): 0.30574226
• Log P: 3.5206215
• Molar Refractivity: 80.9183 cm^3
• Polarizability: 30.33378 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%