7-fluoro-1H-indazole-3-carbaldehyde

• ChemBase ID: 291966
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: Fc1c2[nH]nc(C=O)c2ccc1
• Canonical SMILES: Fc1cccc2c1[nH]nc2C=O
• InChI: InChI=1S/C8H5FN2O/c9-6-3-1-2-5-7(4-12)10-11-8(5)6/h1-4H,(H,10,11)
• InChIKey: NVFNUQGGLRHYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 7-fluoro-1H-indazole-3-carbaldehyde
• Synonyms: 7-Fluoro-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 900506-29-8
• PubChem SID: 180677497
• PubChem CID: 70700308

CALCULATED PROPERTIES

• Acid pKa: 8.460217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8255904
• LogD (pH = 7.4): 1.7907279
• Log P: 1.826055
• Molar Refractivity: 42.4883 cm^3
• Polarizability: 16.218092 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%