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531-57-7 molecular structure
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3-amino-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium chloride

ChemBase ID: 103042
Molecular Formular: C13H12ClN3S
Molecular Mass: 277.77248
Monoisotopic Mass: 277.04404608
SMILES and InChIs

SMILES:
[Cl-].CNc1cc2c(cc1)nc1ccc(N)cc1[s+]2
Canonical SMILES:
CNc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.[Cl-]
InChI:
InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1
InChIKey:
OBKVLZKRUVYQNQ-UHFFFAOYSA-M

Cite this record

CBID:103042 http://www.chembase.cn/molecule-103042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium chloride
3-amino-7-(methylamino)-5λ4,10-phenothiazin-5-ylium chloride
IUPAC Traditional name
3-amino-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium chloride
3-amino-7-(methylamino)-5λ4,10-phenothiazin-5-ylium chloride
Synonyms
Monomethylthionine
N-Methylthionine
AZURE C CHLORIDE SALT
Azure C
CAS Number
531-57-7
EC Number
208-512-8
MDL Number
MFCD00067677
Beilstein Number
4060661
PubChem SID
162090302
24847294
24854540
PubChem CID
68277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.050686  LogD (pH = 7.4) 1.0411907 
Log P 1.0410681  Molar Refractivity 73.0129 cm3
Polarizability 29.01072 Å3 Polar Surface Area 50.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 616 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
SP5680000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
Dye Content ~40% expand Show data source
Grade
for microbiology expand Show data source
Compostion
Dye content, 40% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H12ClN3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150418 external link
C.I. 52002
Dye Content: ~ 40%
Biological stain
Note: Most other dealers offer this material with a dye content of only 50-60%. We believe our dye content of 70% is the highest commercial preparation available.
Sigma Aldrich - 242187 external link
Application
Biological stain
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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