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

• ChemBase ID: 293401
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: COC(=O)c1n[nH]c2ccc(F)cc12
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H7FN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: YBMSTQBPEVBPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78155-73-4
• PubChem SID: 180678932
• PubChem CID: 12689297

CALCULATED PROPERTIES

• Acid pKa: 9.468525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6282912
• LogD (pH = 7.4): 1.6247343
• Log P: 1.6283369
• Molar Refractivity: 47.9428 cm^3
• Polarizability: 18.770283 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%