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4443-99-6 molecular structure
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3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ5,10-phenazin-5-ylium chloride

ChemBase ID: 109923
Molecular Formular: C28H26ClN5O
Molecular Mass: 483.99194
Monoisotopic Mass: 483.18258816
SMILES and InChIs

SMILES:
[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](c3ccccc3)c2c1)/N=N/c1ccc(O)cc1
Canonical SMILES:
CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)/N=N/c1ccc(cc1)O)CC.[Cl-]
InChI:
InChI=1S/C28H25N5O.ClH/c1-3-32(4-2)23-13-17-26-28(19-23)33(22-8-6-5-7-9-22)27-18-21(12-16-25(27)29-26)31-30-20-10-14-24(34)15-11-20;/h5-19H,3-4H2,1-2H3;1H
InChIKey:
VJDDAARZIFHSQY-UHFFFAOYSA-N

Cite this record

CBID:109923 http://www.chembase.cn/molecule-109923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ5,10-phenazin-5-ylium chloride
IUPAC Traditional name
3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ5,10-phenazin-5-ylium chloride
Synonyms
Basic Black 2
Janus Black
Diazine Black
JANUS BLACK
CAS Number
4443-99-6
MDL Number
MFCD00050077
PubChem SID
24871179
162095371
PubChem CID
9891477
Color Index Number
11815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9891477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.40937  H Acceptors
H Donor LogD (pH = 5.5) 4.4298654 
LogD (pH = 7.4) 5.4561005  Log P 4.367676 
Molar Refractivity 150.1336 cm3 Polarizability 54.523792 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 584 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
26-36 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
Compostion
Dye content, 65% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C28H26ClN5O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213042 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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