5-fluoro-3-methyl-1H-indazole

• ChemBase ID: 53084
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: [nH]1nc(c2cc(ccc12)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H7FN2/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: LIYPWDQJKOCVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945265-03-2
• MDL Number: MFCD08692368
• PubChem SID: 162057847
• PubChem CID: 45121481

CALCULATED PROPERTIES

• Acid pKa: 14.349551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5701433
• LogD (pH = 7.4): 1.5703768
• Log P: 1.5703799
• Molar Refractivity: 40.881 cm^3
• Polarizability: 16.045685 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%