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1187386-01-1 molecular structure
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tert-butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate

ChemBase ID: 290581
Molecular Formular: C14H20BrN3O2
Molecular Mass: 342.2315
Monoisotopic Mass: 341.0738889
SMILES and InChIs

SMILES:
O=C(N1CCN(c2ncccc2Br)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ncccc1Br)OC(C)(C)C
InChI:
InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-11(15)5-4-6-16-12/h4-6H,7-10H2,1-3H3
InChIKey:
FCYPZKOIXIHNRE-UHFFFAOYSA-N

Cite this record

CBID:290581 http://www.chembase.cn/molecule-290581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate
CAS Number
1187386-01-1
PubChem SID
180676112
PubChem CID
46739705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229791 Please log in.
Data Source Data ID
PubChem 46739705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8960588  LogD (pH = 7.4) 2.9730103 
Log P 2.974092  Molar Refractivity 82.0165 cm3
Polarizability 31.169777 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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