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

• ChemBase ID: 811949
• Molecular Formular: C16H14FNO3
• Molecular Mass: 287.2856632
• Monoisotopic Mass: 287.09577153
• SMILES: c1cc2c(cc1O)CCN(C2C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCc2c(C1C(=O)O)ccc(c2)O
• InChI: InChI=1S/C16H14FNO3/c17-11-1-3-12(4-2-11)18-8-7-10-9-13(19)5-6-14(10)15(18)16(20)21/h1-6,9,15,19H,7-8H2,(H,20,21)
• InChIKey: UOYOXPVYIFGJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.823185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6948804
• LogD (pH = 7.4): 0.12013856
• Log P: 3.3747275
• Molar Refractivity: 76.436 cm^3
• Polarizability: 28.432974 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%