tert-butyl 4-formyl-3-iodo-1H-indazole-1-carboxylate

• ChemBase ID: 803530
• Molecular Formular: C13H13IN2O3
• Molecular Mass: 372.15839
• Monoisotopic Mass: 371.99709029
• SMILES: c1(nn(c2cccc(c12)C=O)C(=O)OC(C)(C)C)I
• Canonical SMILES: O=Cc1cccc2c1c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H13IN2O3/c1-13(2,3)19-12(18)16-9-6-4-5-8(7-17)10(9)11(14)15-16/h4-7H,1-3H3
• InChIKey: TWHXWIOLZZRFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formyl-3-iodo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-formyl-3-iodoindazole-1-carboxylate
• Synonyms: 1H-INDAZOLE-1-CARBOXYLIC ACID, 4-FORMYL-3-IODO-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 944899-14-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.963402
• LogD (pH = 7.4): 2.963402
• Log P: 2.963402
• Molar Refractivity: 80.4272 cm^3
• Polarizability: 31.749947 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%