tert-butyl 5-formyl-1H-indazole-1-carboxylate

• ChemBase ID: 87339
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c2ccc(cc2cn1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)15-11-5-4-9(8-16)6-10(11)7-14-15/h4-8H,1-3H3
• InChIKey: OXWGPXBJKZYTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-formyl-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-formylindazole-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-1H-indazole-5-carboxaldehyde; 5-Formyl-1H-indazole, N1-BOC protected; 1H-Indazole-5-carboxaldehyde, N1-BOC protected

Database IDs

• CAS Number: 635713-71-2
• PubChem SID: 162074445
• PubChem CID: 22831863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.00187
• LogD (pH = 7.4): 2.00187
• Log P: 2.00187
• Molar Refractivity: 67.3566 cm^3
• Polarizability: 26.499746 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant