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219503-81-8 molecular structure
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tert-butyl 6-amino-1H-indazole-1-carboxylate

ChemBase ID: 78062
Molecular Formular: C12H15N3O2
Molecular Mass: 233.2664
Monoisotopic Mass: 233.11642674
SMILES and InChIs

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

Cite this record

CBID:78062 http://www.chembase.cn/molecule-78062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
219503-81-8
MDL Number
MFCD04114657
PubChem SID
162042895
PubChem CID
12018607

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4587569  LogD (pH = 7.4) 1.4604204 
Log P 1.4604416  Molar Refractivity 65.473 cm3
Polarizability 25.735012 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-172°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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