1-[(2-fluorophenyl)amino]isoquinoline-3-carboxylic acid

• ChemBase ID: 272861
• Molecular Formular: C16H11FN2O2
• Molecular Mass: 282.2691432
• Monoisotopic Mass: 282.08045582
• SMILES: c1(nc(C(=O)O)cc2c1cccc2)Nc1c(F)cccc1
• Canonical SMILES: OC(=O)c1nc(Nc2ccccc2F)c2c(c1)cccc2
• InChI: InChI=1S/C16H11FN2O2/c17-12-7-3-4-8-13(12)18-15-11-6-2-1-5-10(11)9-14(19-15)16(20)21/h1-9H,(H,18,19)(H,20,21)
• InChIKey: NXXNLSFBZIQUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)amino]isoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)amino]isoquinoline-3-carboxylic acid
• Synonyms: 1-[(2-fluorophenyl)amino]isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD13664001
• PubChem SID: 164328771
• PubChem CID: 43343418

CALCULATED PROPERTIES

• Acid pKa: 1.7217079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.687314
• LogD (pH = 7.4): 1.0818846
• Log P: 3.1157763
• Molar Refractivity: 76.2516 cm^3
• Polarizability: 29.649206 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 4.857

Product Information

• Purity: 95%