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

• ChemBase ID: 66838
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: [nH]1nc(c2cc(ccc12)F)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: XFHIMKNXBUKQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1H-indazole-3-carboxylic acid
• Synonyms: 5-Fluoro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1077-96-9
• MDL Number: MFCD03840628
• PubChem SID: 162032574
• PubChem CID: 14999052

CALCULATED PROPERTIES

• Acid pKa: 3.1401238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8511253
• LogD (pH = 7.4): -1.9729786
• Log P: 1.4824429
• Molar Refractivity: 43.1737 cm^3
• Polarizability: 16.70321 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%