5-fluoro-1H-indazole-3-carbaldehyde

• ChemBase ID: 293484
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: O=Cc1n[nH]c2c1cc(F)cc2
• Canonical SMILES: Fc1cc2c(C=O)n[nH]c2cc1
• InChI: InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(4-12)11-10-7/h1-4H,(H,10,11)
• InChIKey: CCWNWTAOWXACOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 485841-48-3
• PubChem SID: 180679015
• PubChem CID: 22056130

CALCULATED PROPERTIES

• Acid pKa: 10.272769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8260474
• LogD (pH = 7.4): 1.8254876
• Log P: 1.826055
• Molar Refractivity: 42.4883 cm^3
• Polarizability: 16.212587 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%