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868272-85-9 molecular structure
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4-(3,4-diaminophenyl)benzene-1,2-diamine hydrate tetrahydrochloride

ChemBase ID: 130818
Molecular Formular: C12H20Cl4N4O
Molecular Mass: 378.1254
Monoisotopic Mass: 376.039122
SMILES and InChIs

SMILES:
c1cc(c(cc1c1ccc(c(c1)N)N)N)N.O.Cl.Cl.Cl.Cl
Canonical SMILES:
Nc1ccc(cc1N)c1ccc(c(c1)N)N.O.Cl.Cl.Cl.Cl
InChI:
InChI=1S/C12H14N4.4ClH.H2O/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;;;;/h1-6H,13-16H2;4*1H;1H2
InChIKey:
DXWSCXIZIHILNP-UHFFFAOYSA-N

Cite this record

CBID:130818 http://www.chembase.cn/molecule-130818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,4-diaminophenyl)benzene-1,2-diamine hydrate tetrahydrochloride
IUPAC Traditional name
3,3'-diaminobenzidine hydrate tetrahydrochloride
Synonyms
3,3′-Diaminobenzidine tetrahydrochloride hydrate
3,3-二氨基联苯胺 四盐酸盐 水合物
CAS Number
868272-85-9
EC Number
231-018-9
MDL Number
MFCD08273058
PubChem SID
24855842
162225096
24894241
24859667
24893950
PubChem CID
16211746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23196726  LogD (pH = 7.4) 0.3037893 
Log P 0.30476737  Molar Refractivity 69.9958 cm3
Polarizability 25.874 Å3 Polar Surface Area 104.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DV8753000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
45-68 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H341-H350 expand Show data source
GHS Precautionary statements
P201-P281-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96% expand Show data source
≥96.0% (AT) expand Show data source
≥98.0% expand Show data source
97% expand Show data source
Quality
for spectrophotometric det. of Se expand Show data source
Empirical Formula (Hill Notation)
C12H14N4 · 4HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D5637 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
1, 5, 10, 25, 50 g in glass bottle
Sigma Aldrich - 261890 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 32750 external link
Other Notes
Reagent for the spectrophotometric determination of selenium1; Peroxidase stain. Differentiation between two classes of mycobacterial catalase in polyacrylamide electrophoresis gels2; Specific indication of hemoproteins in polyacrylamide gels by double staining3
Packaging
1, 5, 25 g in glass bottle
Sigma Aldrich - D9015 external link
Caution
Injecting a compatible solvent permits preparation of any desired strength solution without exposure.
包装
100 mg in serum bottle
Weight approximate. Packaged in a 100 mL serum bottle with butyl rubber stopper and aluminum tear seal.
Reconstitution
Dissolving the contents in 100 mL of solvent yields a 0.1% solution.
法律信息
Isopac is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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