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651780-02-8 molecular structure
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tert-butyl 6-bromo-1H-indazole-1-carboxylate

ChemBase ID: 64758
Molecular Formular: C12H13BrN2O2
Molecular Mass: 297.14782
Monoisotopic Mass: 296.01603967
SMILES and InChIs

SMILES:
c1c(cc2n(ncc2c1)C(=O)OC(C)(C)C)Br
Canonical SMILES:
Brc1ccc2c(c1)n(nc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h4-7H,1-3H3
InChIKey:
XAKCDPNWVLWUEP-UHFFFAOYSA-N

Cite this record

CBID:64758 http://www.chembase.cn/molecule-64758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-bromo-1H-indazole-1-carboxylate
IUPAC Traditional name
tert-butyl 6-bromoindazole-1-carboxylate
Synonyms
tert-Butyl 6-bromo-1H-indazole-1-carboxylate
tert-Butyl 6-bromo-1H-indazole-1-carboxylate
6-Bromo-1H-indazole, N1-BOC protected
6-Bromoindazole-1-carboxylic acid tert-butyl ester
CAS Number
651780-02-8
877264-77-2
MDL Number
MFCD06739133
PubChem SID
162030497
PubChem CID
37819135

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0581203  LogD (pH = 7.4) 3.0581203 
Log P 3.0581203  Molar Refractivity 68.3954 cm3
Polarizability 27.36187 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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