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78338-22-4 molecular structure
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3,7-diamino-5λ4-phenothiazin-5-ylium acetate

ChemBase ID: 130795
Molecular Formular: C14H13N3O2S
Molecular Mass: 287.33692
Monoisotopic Mass: 287.07284767
SMILES and InChIs

SMILES:
CC(=O)[O-].c1cc2c(cc1N)[s+]c1cc(ccc1n2)N
Canonical SMILES:
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.[O-]C(=O)C
InChI:
InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1
InChIKey:
OWXBIRAFHWASMS-UHFFFAOYSA-M

Cite this record

CBID:130795 http://www.chembase.cn/molecule-130795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-diamino-5λ4-phenothiazin-5-ylium acetate
3,7-diamino-5λ4,10-phenothiazin-5-ylium acetate
IUPAC Traditional name
thionine(1+) acetate
Synonyms
Thionin acetate
3,7-Diamino-5-phenothiazinium acetate
Lauth’s violet
Thionin acetate salt
硫堇,劳氏紫
CAS Number
78338-22-4
MDL Number
MFCD00081194
Beilstein Number
4345073
PubChem SID
24889155
24888537
24900137
162225073
24900243
PubChem CID
2724414
Color Index Number
52000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.73964494  LogD (pH = 7.4) 0.7393676 
Log P 0.739364  Molar Refractivity 67.5195 cm3
Polarizability 27.16413 Å3 Polar Surface Area 64.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 598 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
certified by the Biological Stain Commission expand Show data source
for microscopy (Bact., Bot., Hist.) expand Show data source
Compostion
Dye content, ≥85% expand Show data source
Dye content, 85% expand Show data source
Empirical Formula (Hill Notation)
C12H9N3S · C2H4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T7029 external link
Application
For use as a general nuclear stain for chromatin and mucin; for staining Nissl granules by end-point buffering and for showing malignant cells in frozen biopsy sections; and as a stain for semi-thin sections of plant material for light microscopy.
包装
5, 25 g in glass bottle
Suitability
Certified for use in Churukian-Schenk thionine method; Stoughton′s method for plant material.
Sigma Aldrich - 861340 external link
Application
A metachromic cationic dye. Widely used as a biological stain especially in histology.
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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