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71899-86-0 molecular structure
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5-[(2-aminoethyl)disulfanyl]-2-nitrobenzoic acid

ChemBase ID: 160117
Molecular Formular: C9H10N2O4S2
Molecular Mass: 274.3167
Monoisotopic Mass: 274.00819881
SMILES and InChIs

SMILES:
c1(c(ccc(c1)SSCCN)[N+](=O)[O-])C(=O)O
Canonical SMILES:
NCCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C9H10N2O4S2/c10-3-4-16-17-6-1-2-8(11(14)15)7(5-6)9(12)13/h1-2,5H,3-4,10H2,(H,12,13)
InChIKey:
DSNFVSIOSWJQBV-UHFFFAOYSA-N

Cite this record

CBID:160117 http://www.chembase.cn/molecule-160117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-aminoethyl)disulfanyl]-2-nitrobenzoic acid
IUPAC Traditional name
5-[(2-aminoethyl)disulfanyl]-2-nitrobenzoic acid
Synonyms
5-[(2-Aminoethyl)dithio]-2-nitro-benzoic Acid
5-(2-Aminoethyl)dithio-2-nitrobenzoic Acid
CAS Number
71899-86-0
PubChem SID
162254252
PubChem CID
18363752

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A608940 external link Add to cart
PubChem 18363752 external link
Data Source Data ID Price
TRC
A608940 external link Add to cart Please log in.
Data Source Data ID
PubChem 18363752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1494563  H Acceptors
H Donor LogD (pH = 5.5) -0.7547181 
LogD (pH = 7.4) -0.75715935  Log P -0.75468004 
Molar Refractivity 67.417 cm3 Polarizability 25.961737 Å3
Polar Surface Area 109.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A608940 external link
A more base-stable alternative to Ellman’s reagent for the quantification of thiol contents and enzymatic assays under basic pH conditions. . It reacts with free thiols similar to Ellman’s reagent but has dramatically improved stability under alkaline co

REFERENCES

REFERENCES

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  • • Zhang, H., et al.: Bioorg. Chem., 26, 356 (1998)
  • • Chen, Y., et al.: Biochem., 43, 11491 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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