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531-53-3 molecular structure
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3-amino-7-(dimethylamino)-5λ4,10-phenothiazin-5-ylium chloride

ChemBase ID: 126011
Molecular Formular: C14H14ClN3S
Molecular Mass: 291.79906
Monoisotopic Mass: 291.05969614
SMILES and InChIs

SMILES:
[Cl-].CN(C)c1cc2[s+]c3cc(N)ccc3nc2cc1
Canonical SMILES:
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Cl-]
InChI:
InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1
InChIKey:
PGWTYMLATMNCCZ-UHFFFAOYSA-M

Cite this record

CBID:126011 http://www.chembase.cn/molecule-126011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-7-(dimethylamino)-5λ4,10-phenothiazin-5-ylium chloride
IUPAC Traditional name
3-amino-7-(dimethylamino)-5λ4,10-phenothiazin-5-ylium chloride
Synonyms
asym-Dimethylthionine Chloride
Methylene Azure A
Azure A
CAS Number
531-53-3
Beilstein Number
3922287
PubChem SID
162220354
PubChem CID
13735
Chemspider ID
11218930
Wikipedia Title
Azure_A

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6763672  LogD (pH = 7.4) 1.6763343 
Log P 1.6763339  Molar Refractivity 77.2477 cm3
Polarizability 30.857317 Å3 Polar Surface Area 42.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
green to dark brown powder expand Show data source
Density
1.776 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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