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877399-50-3 molecular structure
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tert-butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate

ChemBase ID: 294429
Molecular Formular: C13H20BrN3O2
Molecular Mass: 330.2208
Monoisotopic Mass: 329.0738889
SMILES and InChIs

SMILES:
Brc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nc1
Canonical SMILES:
Brc1cnn(c1)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
InChIKey:
IYNZAVDBHAQODX-UHFFFAOYSA-N

Cite this record

CBID:294429 http://www.chembase.cn/molecule-294429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
Synonyms
1-Boc-4-(4-Bromopyrazol-1-yl)piperidine
CAS Number
877399-50-3
MDL Number
MFCD09831980
PubChem SID
180679960
PubChem CID
45480278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45480278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.096788  LogD (pH = 7.4) 2.0968094 
Log P 2.0968099  Molar Refractivity 87.7357 cm3
Polarizability 29.612457 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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