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

• ChemBase ID: 65187
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(ccc2c(c1F)cn[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1F)cn[nH]2
• InChI: InChI=1S/C8H5FN2O2/c9-7-4(8(12)13)1-2-6-5(7)3-10-11-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: CLNSDURQQKBHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 4-fluoro-1H-indazole-5-carboxylic acid
• Synonyms: 4-Fluoro-1H-indazole-5-carboxylic acid; 5-Carboxy-4-fluoro-1H-indazole

Database IDs

• CAS Number: 1041481-59-7
• MDL Number: MFCD11007930
• PubChem SID: 162030926
• PubChem CID: 22260727

CALCULATED PROPERTIES

• Acid pKa: 3.092018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2836772
• LogD (pH = 7.4): -2.3663456
• Log P: 1.0965925
• Molar Refractivity: 43.5457 cm^3
• Polarizability: 16.691978 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%