6-fluoro-1H-indazole-3-carboxylic acid

• ChemBase ID: 118084
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(n[nH]c2c1ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: KNPFUABTEGLQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1H-indazole-3-carboxylic acid
• Synonyms: 6-fluoro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 129295-30-3
• MDL Number: MFCD03840713
• PubChem SID: 162089676
• PubChem CID: 10821228

CALCULATED PROPERTIES

• Acid pKa: 3.1223583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8676377
• LogD (pH = 7.4): -1.9756931
• Log P: 1.4824429
• Molar Refractivity: 43.1737 cm^3
• Polarizability: 16.703165 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.762

Product Information

• Purity: 95+%; 98%