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122965-43-9 molecular structure
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3,7-bis(dimethylamino)-5λ4-phenothiazin-5-ylium trihydrate chloride

ChemBase ID: 295481
Molecular Formular: C16H24ClN3O3S
Molecular Mass: 373.89806
Monoisotopic Mass: 373.12269032
SMILES and InChIs

SMILES:
CN(C)c1ccc2c(c1)[s+]c1cc(ccc1n2)N(C)C.O.O.O.[Cl-]
Canonical SMILES:
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.O.O.O.[Cl-]
InChI:
InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
InChIKey:
XQAXGZLFSSPBMK-UHFFFAOYSA-M

Cite this record

CBID:295481 http://www.chembase.cn/molecule-295481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-bis(dimethylamino)-5λ4-phenothiazin-5-ylium trihydrate chloride
IUPAC Traditional name
3,7-bis(dimethylamino)-5λ4-phenothiazin-5-ylium trihydrate chloride
Synonyms
Basic Blue 9
C.I. 52015
Methylene Blue, high purity, biological stain
亚甲基兰, 高纯,生物着色剂
CAS Number
122965-43-9
EC Number
200-515-2
MDL Number
MFCD00150006
Beilstein Number
3599847
Merck Index
146060
PubChem SID
180681012
PubChem CID
104827

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
A18174 external link Add to cart Please log in.
Data Source Data ID
PubChem 104827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.612983  LogD (pH = 7.4) 2.6132996 
Log P 2.6133037  Molar Refractivity 86.9759 cm3
Polarizability 34.550526 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
ca 180°C dec. expand Show data source
RTECS
SO5600000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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