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1041766-91-9 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide

ChemBase ID: 162105
Molecular Formular: C18H32BrN3O5S
Molecular Mass: 482.43278
Monoisotopic Mass: 481.12460414
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCBr
Canonical SMILES:
BrCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C18H32BrN3O5S/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17/h14-15,17H,1-13H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
InChIKey:
BBAOPWJWXDYKOL-ZOBUZTSGSA-N

Cite this record

CBID:162105 http://www.chembase.cn/molecule-162105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
Synonyms
(3aS,4S,6aR)-N-[2-[2-[2-(2-Bromoethoxy)ethoxy]ethoxy]ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
1-Biotinylamino-3,6,9-trioxaundecane-11-bromide
CAS Number
1041766-91-9
PubChem SID
162256240
PubChem CID
29974034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B395050 external link Add to cart
PubChem 29974034 external link
Data Source Data ID Price
TRC
B395050 external link Add to cart Please log in.
Data Source Data ID
PubChem 29974034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.490736  H Acceptors
H Donor LogD (pH = 5.5) 0.44521502 
LogD (pH = 7.4) 0.44521537  Log P 0.44521567 
Molar Refractivity 112.2271 cm3 Polarizability 44.00374 Å3
Polar Surface Area 97.92 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
110-113°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B395050 external link
A membrane impermeable Biotinylation reagent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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