4,5-Dimethyl-1,2-phenylenediamine - CAS 3171-45-7
Catalog: |
BB021031 |
Product Name: |
4,5-Dimethyl-1,2-phenylenediamine |
CAS: |
3171-45-7 |
Synonyms: |
4,5-dimethylbenzene-1,2-diamine |
IUPAC Name: | 4,5-dimethylbenzene-1,2-diamine |
Description: | 4,5-Dimethyl-1,2-phenylenediamine (CAS# 3171-45-7) is used in biological processes as a substrate for CobT nicotinate-mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase from Salmonella typhimurium LT2. |
Molecular Weight: | 136.19 |
Molecular Formula: | C8H12N2 |
Canonical SMILES: | CC1=CC(=C(C=C1C)N)N |
InChI: | InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 |
InChI Key: | XSZYBMMYQCYIPC-UHFFFAOYSA-N |
Boiling Point: | 272.1 °C at 760 mmHg |
Melting Point: | 127-129 °C |
Purity: | 95 % |
Density: | 1.076 g/cm3 |
Appearance: | Beige crystalline solid |
MDL: | MFCD00007729 |
LogP: | 2.63020 |
GHS Hazard Statement: | H302 (10.87%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22381369 | 20120515 | Rapid and sensitive determination of the intermediates of advanced glycation end products in the human nail by ultra-performance liquid chromatography with electrospray ionization time-of-flight mass spectrometry | Analytical biochemistry |
21704435 | 20110901 | Synthesis, characterization of some benzazoles bearing pyridine moiety: search for novel anticancer agents | European journal of medicinal chemistry |
21522390 | 20110216 | 3,3'-Dimeth-oxy-2,2'-[(4,5-dimethyl-o-phenyl-ene)bis-(nitrilo-methanylyl-idene)]diphenol | Acta crystallographica. Section E, Structure reports online |
21589416 | 20101110 | (Z)-3-Diethyl-amino-6-({2-[(E)-4-(diethyl-amino)-2-hy-droxy-benzyl-idene-amino]-4,5-dimethyl-phen-yl}amino-methyl-idene)cyclo-hexa-2,4-dienone-5,5'-bis-(diethyl-amino)-2,2'-[4,5-dimethyl-o-phenyl-enebis(nitrilo-methyl-idyne)]diphenol | Acta crystallographica. Section E, Structure reports online |
19780621 | 20091005 | Ruthenium(II) arene anticancer complexes with redox-active diamine ligands | Inorganic chemistry |
Complexity: | 99.8 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 136.100048391 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 136.100048391 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 52 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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