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153747-97-8 molecular structure
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tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate

ChemBase ID: 92127
Molecular Formular: C14H20BrN3O2
Molecular Mass: 342.2315
Monoisotopic Mass: 341.0738889
SMILES and InChIs

SMILES:
N1(c2ncc(cc2)Br)CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
InChIKey:
DSLVSFMWCDGZIL-UHFFFAOYSA-N

Cite this record

CBID:92127 http://www.chembase.cn/molecule-92127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
Synonyms
2-(N-Boc-piperazin-1-yl)-5-bromopyridine
tert-Butyl 4-(5′-bromopyrid-2′-yl)piperazine-1-carboxylate
4-Boc-1-(5-bromo-2-pyridyl)piperazine
5-Bromo-2-(4-tert-butoxycarbonylpiperazin-1-yl)pyridine
tert-Butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
2-(4-BOC-PIPERAZINO)-5-BROMOPYRIDINE
2-(N-Boc-哌嗪-1-基)-5-溴吡啶
4-(5′-溴吡啶-2′-基)哌嗪-1-羧酸叔丁酯
4-Boc-1-(5-溴-2-吡啶基)哌嗪
CAS Number
153747-97-8
MDL Number
MFCD07369772
PubChem SID
162078825
24883989
PubChem CID
11244775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11244775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9208698  LogD (pH = 7.4) 2.9733768 
Log P 2.974092  Molar Refractivity 82.0165 cm3
Polarizability 31.16498 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-87 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H20BrN3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653764 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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