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

• ChemBase ID: 87334
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(ncc2cc(ccc12)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,13H2,1-3H3
• InChIKey: LRSDPIIWOZRHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-aminoindazole-1-carboxylate
• Synonyms: 1H-Indazol-5-amine, N1-BOC protected; tert-Butyl 5-amino-1H-indazole-1-carboxylate,5-Amino-1-(tert-butoxycarbonyl)-1H-indazole; 5-Amino-1H-indazole, N1-BOC protected; 1-BOC-5-AMINO-INDAZOLE

Database IDs

• CAS Number: 129488-10-4
• MDL Number: MFCD04114656
• PubChem SID: 162074440
• PubChem CID: 19800556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4578089
• LogD (pH = 7.4): 1.4604083
• Log P: 1.4604416
• Molar Refractivity: 65.473 cm^3
• Polarizability: 25.737566 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%