methyl 7-fluoro-1H-indazole-3-carboxylate

• ChemBase ID: 65863
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: c1cc(c2c(c1)c(n[nH]2)C(=O)OC)F
• Canonical SMILES: COC(=O)c1n[nH]c2c1cccc2F
• InChI: InChI=1S/C9H7FN2O2/c1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: ILIKHLPMOCBIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-fluoro-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 7-fluoro-1H-indazole-3-carboxylate
• Synonyms: 7-Fluoro-3-(methoxycarbonyl)-1H-indazole; Methyl 7-fluoro-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 932041-13-9
• MDL Number: MFCD16170462
• PubChem SID: 162031602
• PubChem CID: 51342048

CALCULATED PROPERTIES

• Acid pKa: 7.6597414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6254143
• LogD (pH = 7.4): 1.4438417
• Log P: 1.6283369
• Molar Refractivity: 47.9428 cm^3
• Polarizability: 18.775705 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215°C
• Density: 1.415
• Refractive Index: 1.623

Safety Information

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

Product Information

• Purity: 97%