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25137-58-0 molecular structure
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3,7-diamino-5λ4,10-phenothiazin-5-ylium perchlorate

ChemBase ID: 158582
Molecular Formular: C12H10ClN3O4S
Molecular Mass: 327.7435
Monoisotopic Mass: 327.0080545
SMILES and InChIs

SMILES:
c1cc2c(cc1N)[s+]c1cc(ccc1n2)N.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N
InChI:
InChI=1S/C12H10N3S.ClHO4/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;2-1(3,4)5/h1-6H,13-14H2;(H,2,3,4,5)/q+1;/p-1
InChIKey:
ZXCLWPMKLDYDDF-UHFFFAOYSA-M

Cite this record

CBID:158582 http://www.chembase.cn/molecule-158582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-diamino-5λ4,10-phenothiazin-5-ylium perchlorate
IUPAC Traditional name
thionine(1+) perchlorate
Synonyms
Thionin perchlorate
硫堇高氯酸
CAS Number
25137-58-0
EC Number
246-647-4
MDL Number
MFCD00075221
PubChem SID
24860911
162252718
PubChem CID
9927409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
341150 external link Add to cart Please log in.
Data Source Data ID
PubChem 9927409 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)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 600 nm expand Show data source
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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H10ClN3O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341150 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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