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185503-88-2 molecular structure
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sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate

ChemBase ID: 160136
Molecular Formular: C12H13N2NaO3S
Molecular Mass: 288.29799
Monoisotopic Mass: 288.05445757
SMILES and InChIs

SMILES:
c1ccc2c(c1S(=O)(=O)[O-])c(ccc2)NCCN.[Na+]
Canonical SMILES:
NCCNc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C12H14N2O3S.Na/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17;/h1-6,14H,7-8,13H2,(H,15,16,17);/q;+1/p-1
InChIKey:
LBEPKDURQAZBIS-UHFFFAOYSA-M

Cite this record

CBID:160136 http://www.chembase.cn/molecule-160136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate
IUPAC Traditional name
sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate
Synonyms
1,8-EDANS Sodium Salt
8-[(2-Aminoethyl)amino]-1-naphthalenesulfonic Acid Sodium Salt
N-(Aminoethyl)-8-naphthylamine-1-sulfonic Acid Sodium Salt
CAS Number
185503-88-2
PubChem SID
162254271
PubChem CID
4116253

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A609405 external link Add to cart
PubChem 4116253 external link
Data Source Data ID Price
TRC
A609405 external link Add to cart Please log in.
Data Source Data ID
PubChem 4116253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0227125  H Acceptors
H Donor LogD (pH = 5.5) -0.19022037 
LogD (pH = 7.4) -0.19260968  Log P -0.1902225 
Molar Refractivity 70.1526 cm3 Polarizability 28.658535 Å3
Polar Surface Area 95.25 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
Greenish-Brown Crystals expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609405 external link
A fluorescent reagent with a terminal amine for derivatization.

REFERENCES

REFERENCES

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  • • Hudson, E.N. and Weber, G.: Biochem, 12(21)
  • • 4154-4161 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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