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92921-24-9 molecular structure
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sodium 1-{4-[(2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate

ChemBase ID: 178025
Molecular Formular: C16H19N2NaO9S
Molecular Mass: 438.38483
Monoisotopic Mass: 438.07089548
SMILES and InChIs

SMILES:
C1CC(=O)N(C1=O)CC1CCC(CC1)C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
Canonical SMILES:
O=C(C1CCC(CC1)CN1C(=O)CCC1=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C16H20N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h9-11H,1-8H2,(H,24,25,26);/q;+1/p-1
InChIKey:
ZRQXMDXRCPBFDX-UHFFFAOYSA-M

Cite this record

CBID:178025 http://www.chembase.cn/molecule-178025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1-{4-[(2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate
IUPAC Traditional name
sodium 1-{4-[(2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate
Synonyms
4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic Acid 2,5-Dioxo-3-sulfo-1-pyrrolidinyl Ester, Sodium Salt
Sulfo-SMCC
Sulfo-N-Succinimidyl 4-(Maleimidomethyl)cyclohexane-1-carboxylate, Sodium Salt, 90%
CAS Number
92921-24-9
PubChem SID
164233935
PubChem CID
25221599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S735000 external link Add to cart
PubChem 25221599 external link
Data Source Data ID Price
TRC
S735000 external link Add to cart Please log in.
Data Source Data ID
PubChem 25221599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2507063  H Acceptors
H Donor LogD (pH = 5.5) -3.1399527 
LogD (pH = 7.4) -3.1401722  Log P -0.76356965 
Molar Refractivity 88.5749 cm3 Polarizability 36.292614 Å3
Polar Surface Area 158.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>260°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive 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 - S735000 external link
A sulfhydryl and amino reactive heterobifunctional protein crosslinking reagent. Spacer Arm: 11.6 Angstroms

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Maham, D.G., et al.: Anal. Biochem., 162, 163 (1987)
  • • Yoshitake, S., et al.: Eur. J. Biochem., 101, 395 (1987)
  • • Hashida, S., et al.: J. Applied Biochem., 6, 56 (1987)
  • • Samoszuk, M.K., et al.: Antibody Immunocon. Radiopharm., 2(1987)
  • • 37 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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