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926922-37-4 molecular structure
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tert-butyl 4-bromo-1H-indazole-1-carboxylate

ChemBase ID: 64760
Molecular Formular: C12H13BrN2O2
Molecular Mass: 297.14782
Monoisotopic Mass: 296.01603967
SMILES and InChIs

SMILES:
c1ccc2n(ncc2c1Br)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1cccc2c1cnn2C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,1-3H3
InChIKey:
OFVPGIHEBLOESV-UHFFFAOYSA-N

Cite this record

CBID:64760 http://www.chembase.cn/molecule-64760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-bromo-1H-indazole-1-carboxylate
IUPAC Traditional name
tert-butyl 4-bromoindazole-1-carboxylate
Synonyms
1-Boc-4-Bromo-1H-indazole
tert-Butyl 4-bromo-1H-indazole-1-carboxylate
4-Bromo-1H-indazole, N1-BOC protected
tert-Butyl 4-bromo-1H-indazole-1-carboxylate
CAS Number
926922-37-4
MDL Number
MFCD11110271
PubChem SID
162030499
PubChem CID
37819147

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 27.365664 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 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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