methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate

• ChemBase ID: 43799
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: c1(n[nH]c2c1cc(OC(F)(F)F)cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-17-9(16)8-6-4-5(18-10(11,12)13)2-3-7(6)14-15-8/h2-4H,1H3,(H,14,15)
• InChIKey: ISLZQYVEOWEKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate
• Synonyms: Methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 932041-12-8
• MDL Number: MFCD12498703
• PubChem SID: 162048562
• PubChem CID: 45588292

CALCULATED PROPERTIES

• Acid pKa: 9.511378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9167051
• LogD (pH = 7.4): 2.9134812
• Log P: 2.9167466
• Molar Refractivity: 50.7967 cm^3
• Polarizability: 21.054676 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182 °C; 181-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%