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119616-38-5 molecular structure
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2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium

ChemBase ID: 134185
Molecular Formular: C14H19N3NaO8S2
Molecular Mass: 444.43573
Monoisotopic Mass: 444.05112586
SMILES and InChIs

SMILES:
C1C(C(=O)N(C1=O)OC(=O)CCCCC1C2C(CS1)NC(=O)N2)S(=O)(=O)O.[Na]
Canonical SMILES:
O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCC1SCC2C1NC(=O)N2.[Na]
InChI:
InChI=1S/C14H19N3O8S2.Na/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12;/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24);
InChIKey:
WEECOOCIRDDPES-UHFFFAOYSA-N

Cite this record

CBID:134185 http://www.chembase.cn/molecule-134185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
IUPAC Traditional name
2,5-dioxo-1-[(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
Synonyms
Sulfosuccinimidyl biotin
Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt
CAS Number
119616-38-5
MDL Number
MFCD00078535
PubChem SID
24891813
162228462
PubChem CID
16219034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B5161 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.254043  H Acceptors
H Donor LogD (pH = 5.5) -3.387766 
LogD (pH = 7.4) -3.387981  Log P -2.3702526 
Molar Refractivity 90.5845 cm3 Polarizability 36.84649 Å3
Polar Surface Area 159.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble50 mg/mL expand Show data source
H2O: soluble10 mg/mL expand Show data source
Apperance
powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-20/21/22-36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H361 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B5161 external link
Application
Water soluble biotinylation reagent. Typically coupled to primary amine in the pH range 6.5-8.5.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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