tert-butyl 6-amino-1H-indazole-1-carboxylate

• ChemBase ID: 78062
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1cc2c(cc(cc2)N)n1C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)n(nc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h4-7H,13H2,1-3H3
• InChIKey: ZUBZKAXFZUIBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-aminoindazole-1-carboxylate
• Synonyms: tert-Butyl 6-amino-1H-indazole-1-carboxylate; 6-Amino-1H-indazole, N1-BOC protected; 1-(tert-Butoxycarbonyl)-1H-indazol-6-amine; 1-Boc-6-amino-1H-indazole; 1-Boc-6-Amino-1H-indazole; 1-BOC-6-AMINO-INDAZOLE; 1-Boc-6-氨-1H-吲唑

Database IDs

• CAS Number: 219503-81-8
• MDL Number: MFCD04114657
• PubChem SID: 162042895
• PubChem CID: 12018607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4587569
• LogD (pH = 7.4): 1.4604204
• Log P: 1.4604416
• Molar Refractivity: 65.473 cm^3
• Polarizability: 25.735012 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%