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

• ChemBase ID: 63933
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: c1(ccc2n(ncc2c1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1ccc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,1-3H3
• InChIKey: CAQGDWLRIQCXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromoindazole-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-1H-indazole-1-carboxylate; tert-Butyl 5-bromo-1H-indazole-1-carboxylate; 5-Bromo-1H-indazole, N1-BOC protected 90%

Database IDs

• CAS Number: 651780-02-8
• MDL Number: MFCD08435913
• PubChem SID: 162029672
• PubChem CID: 22832025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0581203
• LogD (pH = 7.4): 3.0581203
• Log P: 3.0581203
• Molar Refractivity: 68.3954 cm^3
• Polarizability: 27.361626 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 90%; 98%