CAS 6393-01-7 | 2,5-Dimethylbenzene-1,4-diamine | CAS Number 6393-01-7

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6393-01-7 | 2,5-Dimethylbenzene-1,4-diamine

CAS No: 6393-01-7 Catalog No: AG003B5G MDL No:MFCD00052675

Product Description

Catalog Number:

AG003B5G

Chemical Name:

2,5-Dimethylbenzene-1,4-diamine

CAS Number:

6393-01-7

Molecular Formula:

C8H12N2

Molecular Weight:

136.1943

MDL Number:

MFCD00052675

IUPAC Name:

2,5-dimethylbenzene-1,4-diamine

InChI:

InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3

InChI Key:

BWAPJIHJXDYDPW-UHFFFAOYSA-N

SMILES:

Cc1cc(N)c(cc1N)C

EC Number:

229-003-7

UNII:

RE400VN2B4

Properties

Complexity:

99.8

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

136.1g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

136.198g/mol

Monoisotopic Mass:

136.1g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

52A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3

Literature

Title	Journal
Discovery of novel SERCA inhibitors by virtual screening of a large compound library.	European journal of medicinal chemistry 20110501
A mechanistic investigation into the irreversible protein binding and antigenicity of p-phenylenediamine.	Chemical research in toxicology 20090601
Prediction of genotoxicity of chemical compounds by statistical learning methods.	Chemical research in toxicology 20050601
T cells ignore aniline, a prohapten, but respond to its reactive metabolites generated by phagocytes: possible implications for the pathogenesis of toxic oil syndrome.	Chemical research in toxicology 20010401