5,6-difluoro-1H-indazole-3-carboxylic acid

• ChemBase ID: 293412
• Molecular Formular: C8H4F2N2O2
• Molecular Mass: 198.1263664
• Monoisotopic Mass: 198.02408382
• SMILES: O=C(c1n[nH]c2c1cc(F)c(F)c2)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(F)c(c2)F
• InChI: InChI=1S/C8H4F2N2O2/c9-4-1-3-6(2-5(4)10)11-12-7(3)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: NKVHNRMDLDYXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5,6-difluoro-1H-indazole-3-carboxylic acid
• Synonyms: 5,6-Difluoro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 129295-33-6
• MDL Number: MFCD05663995
• PubChem SID: 180678943
• PubChem CID: 10821777

CALCULATED PROPERTIES

• Acid pKa: 3.1453192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7036227
• LogD (pH = 7.4): -1.8294523
• Log P: 1.6251448
• Molar Refractivity: 43.3901 cm^3
• Polarizability: 16.508743 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%