8-fluoroquinoline-2-carboxylic acid

• ChemBase ID: 143697
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: c1cc2ccc(nc2c(c1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C10H6FNO2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,(H,13,14)
• InChIKey: IAHHHCKXIHRMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoroquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-fluoroquinoline-2-carboxylic acid
• Synonyms: 8-Fluoroquinoline-2-carboxylic acid; 8-fluoroquinoline-2-carboxylic acid

Database IDs

• CAS Number: 914208-13-2
• MDL Number: MFCD08690746
• PubChem SID: 162237914
• PubChem CID: 28063305

CALCULATED PROPERTIES

• Acid pKa: 3.7327764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53772765
• LogD (pH = 7.4): -0.9801085
• Log P: 2.3170357
• Molar Refractivity: 47.0799 cm^3
• Polarizability: 18.94923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H6FNO2

DETAILS

Sigma Aldrich - CBR00482

Other Notes
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