6-fluoroquinoline-3-carboxylic acid

• ChemBase ID: 97751
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: n1cc(cc2cc(ccc12)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C10H6FNO2/c11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: WZTBLZIAYMSIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-fluoroquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-6-fluoroquinoline; 6-Fluoroquinolin-3-carboxylic acid; 6-fluoroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 116293-90-4
• MDL Number: MFCD08437578
• PubChem SID: 162084307
• PubChem CID: 17039616

CALCULATED PROPERTIES

• Acid pKa: 3.7707098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17124307
• LogD (pH = 7.4): -1.3574064
• Log P: 1.8113912
• Molar Refractivity: 47.4519 cm^3
• Polarizability: 18.938145 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.358

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 98%