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57159-62-3 molecular structure
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2,5-dioxopyrrolidin-1-yl 3-(2-bromoacetamido)propanoate

ChemBase ID: 177931
Molecular Formular: C9H11BrN2O5
Molecular Mass: 307.09804
Monoisotopic Mass: 305.98513346
SMILES and InChIs

SMILES:
C1CC(=O)N(C1=O)OC(=O)CCNC(=O)CBr
Canonical SMILES:
BrCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C9H11BrN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-5H2,(H,11,13)
InChIKey:
WGMMKWFUXPMTRW-UHFFFAOYSA-N

Cite this record

CBID:177931 http://www.chembase.cn/molecule-177931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 3-(2-bromoacetamido)propanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 3-(2-bromoacetamido)propanoate
Synonyms
2-Bromo-N-[3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]acetamide
SBAP
N-Succinimidyl 3-(Bromoacetamido)propionate
CAS Number
57159-62-3
PubChem SID
164233841
PubChem CID
4463814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S690275 external link Add to cart
PubChem 4463814 external link
Data Source Data ID Price
TRC
S690275 external link Add to cart Please log in.
Data Source Data ID
PubChem 4463814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.729979  H Acceptors
H Donor LogD (pH = 5.5) -0.99919176 
LogD (pH = 7.4) -0.99919355  Log P -0.99919176 
Molar Refractivity 58.4371 cm3 Polarizability 23.082706 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
93-94°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S690275 external link
A sulfhydryl and amino reactive heterobifunctional protein crosslinking reagent. Spacer Arm: 6.2 Angstroms

REFERENCES

REFERENCES

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  • • Inman, J.K., et al.: Bioconjugate Chem., 2, 458 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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