tert-butyl N-(3-formyl-1H-indazol-6-yl)carbamate

• ChemBase ID: 803546
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: N(C(=O)OC(C)(C)C)c1cc2[nH]nc(c2cc1)C=O
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15N3O3/c1-13(2,3)19-12(18)14-8-4-5-9-10(6-8)15-16-11(9)7-17/h4-7H,1-3H3,(H,14,18)(H,15,16)
• InChIKey: XAHNMARJGZQJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-formyl-1H-indazol-6-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-formyl-1H-indazol-6-yl)carbamate
• Synonyms: (3-FORMYL-1H-INDAZOL-6-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 944904-72-7

CALCULATED PROPERTIES

• Acid pKa: 9.9610615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5942993
• LogD (pH = 7.4): 2.5931518
• Log P: 2.5943143
• Molar Refractivity: 72.5641 cm^3
• Polarizability: 27.645367 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%