tert-butyl 3-amino-5-cyano-1H-indazole-1-carboxylate

• ChemBase ID: 799679
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c1(nn(c2ccc(cc12)C#N)C(=O)OC(C)(C)C)N
• Canonical SMILES: N#Cc1ccc2c(c1)c(N)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N4O2/c1-13(2,3)19-12(18)17-10-5-4-8(7-14)6-9(10)11(15)16-17/h4-6H,1-3H3,(H2,15,16)
• InChIKey: FSHYMQMEQBMRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-5-cyano-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-5-cyanoindazole-1-carboxylate
• Synonyms: tert-butyl 3-amino-5-cyano-1H-indazole-1-carboxylate

Database IDs

• CAS Number: 871709-87-4

CALCULATED PROPERTIES

• Acid pKa: 18.259817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9109952
• LogD (pH = 7.4): 1.9109954
• Log P: 1.9109954
• Molar Refractivity: 71.5081 cm^3
• Polarizability: 27.56817 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%