3,3'-Diethylbenzidine dihydrochloride

Inquiry

Molecular Formula:

C16H22Cl2N2

Molecular Weight:

313.27

CAS Number:

76787-89-8

Catalog Number:

76787-89-8

Product Information

Molecular Formula:

C16H22Cl2N2

Molecular Weight:

313.27

Description

3,3'-Diethylbenzidine dihydrochloride has great potential in fighting certain forms of cancer and has been studied in the development of anti-cancer drugs.

Synonyms

4,4'-Diamino-3,3'-diethylbiphenyl Dihydrochloride

IUPAC Name

4-(4-amino-3-ethylphenyl)-2-ethylanilinedihydrochloride

Canonical SMILES

CCC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)CC)N.Cl.Cl

InChI

InChI=1S/C16H20N2.2ClH/c1-3-11-9-13(5-7-15(11)17)14-6-8-16(18)12(4-2)10-14/h5-10H,3-4,17-18H2,1-2H32*1H

InChI Key

DQPPOEIMMLEMPW-UHFFFAOYSA-N

Purity

>97.0%(T)

Appearance

White to Light yellow to Light orange powder to crystal

Safety Information

Hazards

H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.

Precautionary Statement

P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

312.1160041 g/mol

Monoisotopic Mass

312.1160041 g/mol

Topological Polar Surface Area

52Å²

Heavy Atom Count

Formal Charge

Complexity

228

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
JP-2019531398-A	Photo-alignment copolymer material	2016-10-11
KR-20190067847-A	Photo-oriented copolymer material	2016-10-11
TW-201823317-A	Photoalignment copolymer material	2016-10-11
WO-2018069071-A1	Photoaligning copolymer materials	2016-10-11
EP-3374416-A1	Photoalignment materials	2015-11-11
EP-3374467-A1	Compositions of photo-alignable materials	2015-11-11
EP-3374467-B1	Compositions of photo-alignable materials	2015-11-11
KR-20180082537-A	Photo-alignment material	2015-11-11
KR-20180082540-A	Composition of photo-alignable material	2015-11-11
TW-201734094-A	Light alignment material	2015-11-11

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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