tert-butyl 4-amino-1H-indazole-1-carboxylate

• ChemBase ID: 65313
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1ccc2n(ncc2c1N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1cccc2c1cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,13H2,1-3H3
• InChIKey: LBOHJOLQKZNKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-aminoindazole-1-carboxylate
• Synonyms: 4-Amino-1H-indazole-1-carboxylic acid tert-butyl ester; tert-Butyl 4-amino-1H-indazole-1-carboxylate; 4-Amino-1H-indazole, N1-BOC protected

Database IDs

• CAS Number: 801315-74-2
• MDL Number: MFCD11052618
• PubChem SID: 162031052
• PubChem CID: 34176514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4601505
• LogD (pH = 7.4): 1.460438
• Log P: 1.4604416
• Molar Refractivity: 65.473 cm^3
• Polarizability: 25.735668 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%