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3618-63-1 molecular structure
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sodium 3-hydroxy-4-[2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate

ChemBase ID: 156848
Molecular Formular: C20H15N4NaO5S
Molecular Mass: 446.41167
Monoisotopic Mass: 446.06608488
SMILES and InChIs

SMILES:
Cc1c(c(n(n1)c1ccccc1)O)/N=N/c1c2ccccc2c(cc1O)S(=O)(=O)[O-].[Na+]
Canonical SMILES:
Cc1nn(c(c1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-])O)c1ccccc1.[Na+]
InChI:
InChI=1S/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,25-26H,1H3,(H,27,28,29);/q;+1/p-1
InChIKey:
GTVVPWMXPPZOCG-UHFFFAOYSA-M

Cite this record

CBID:156848 http://www.chembase.cn/molecule-156848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-hydroxy-4-[2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
IUPAC Traditional name
sodium 3-hydroxy-4-[2-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
Synonyms
Mordant Red 7
Eriochrome® Red B
CAS Number
3618-63-1
EC Number
222-811-0
MDL Number
MFCD00004080
Beilstein Number
6628466
PubChem SID
24869083
162250985
PubChem CID
23702481
Color Index Number
18760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45580 external link Add to cart Please log in.
Data Source Data ID
PubChem 23702481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4850588  H Acceptors
H Donor LogD (pH = 5.5) 1.3931643 
LogD (pH = 7.4) 0.44602188  Log P 1.9501714 
Molar Refractivity 112.4963 cm3 Polarizability 43.62355 Å3
Polar Surface Area 140.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
for microscopy expand Show data source
Empirical Formula (Hill Notation)
C20H15N4NaO5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45580 external link
Other Notes
Forms fluorescent complexes with some metals1; Extraction and spectrophotometric det. of organic bases2
Legal Information
Eriochrome is a registered trademark of Huntsman International LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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