8-fluoroquinoline-3-carboxylic acid

• ChemBase ID: 97753
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: n1cc(cc2cccc(c12)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2F
• InChI: InChI=1S/C10H6FNO2/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: QKUIXNPZATTWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-fluoroquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-8-fluoroquinoline; 8-Fluoroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 71082-53-6
• PubChem SID: 162084309
• PubChem CID: 14672836

CALCULATED PROPERTIES

• Acid pKa: 3.7073255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.138848
• LogD (pH = 7.4): -1.3715738
• Log P: 1.9311854
• Molar Refractivity: 47.4519 cm^3
• Polarizability: 18.944252 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon