2-fluoro-6H,7H,8H,9H,10H-cyclohepta[b]quinoline-11-carboxylic acid

• ChemBase ID: 96774
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: n1c2c(c(c3cc(ccc13)F)C(=O)O)CCCCC2
• Canonical SMILES: Fc1ccc2c(c1)c(C(=O)O)c1c(n2)CCCCC1
• InChI: InChI=1S/C15H14FNO2/c16-9-6-7-13-11(8-9)14(15(18)19)10-4-2-1-3-5-12(10)17-13/h6-8H,1-5H2,(H,18,19)
• InChIKey: HBSUFSHHGHJZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6H,7H,8H,9H,10H-cyclohepta[b]quinoline-11-carboxylic acid
• IUPAC Traditional name: 2-fluoro-6H,7H,8H,9H,10H-cyclohepta[b]quinoline-11-carboxylic acid
• Synonyms: 2-Fluoro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

Database IDs

• CAS Number: 1555-11-9
• MDL Number: MFCD01313262
• PubChem SID: 162083423
• PubChem CID: 715240

CALCULATED PROPERTIES

• Acid pKa: 3.614393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.787788
• LogD (pH = 7.4): 0.35232857
• Log P: 3.5538535
• Molar Refractivity: 69.1113 cm^3
• Polarizability: 27.247892 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%