Methane Base - ≥98% , CAS No.101-61-1

CAS: 101-61-1 Cat. No.: M109669 Molecular Weight: 254.37 Beilstein Registry Number: 479956 EC Number: 202-959-2

GRADE & PURITY ≥98%

Synonyms

N,N',N'-Tetramethyl-p,p'-diaminodiphenylmethane | NSC36782 | NSC-36782 | p,p'-Bis(dimethylamino)diphenylmethane | 4,4'-Bis(dimethylaminophenyl)methane | 4,4'-Methylenebis[N,N-dimethylbenzenamine] | WLN: 1N1 & R D1R DN1 & 1 | Bis[(p-dimethylamino)phenyl]me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N, N', N'-Tetramethyl-p, p'-diaminodiphenylmethane | NSC36782 | NSC-36782 | p, p'-Bis(dimethylamino)diphenylmethane | 4, 4'-Bis(dimethylaminophenyl)methane | 4, 4'-Methylenebis[N, N-dimethylbenzenamine] | WLN: 1N1 & R D1R DN1 & 1 | Bis[(p-dimethylamino)phenyl]me

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180487
• Canonical Smiles: CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C
• IUPAC Name: 4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
• InChIKey: JNRLEMMIVRBKJE-UHFFFAOYSA-N
• INCHI: 1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C
• WGK Germany: 3
• RTECS: BY5250000
• UN Number: 3259
• Packing Group: I
• Molecular Weight: 254.37
• Beilstein: 479956
• Reaxy-Rn: 479956
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=479956&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: diarylmethane

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

Discover Target: APOBEC3F

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

Discover Target: RACGAP1

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Flash Point(°F): 178 °C
• Flash Point(°C): 178°C
• Melt Point(°C): 91°C
• Molecular Weight: 254.370 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 254.178 Da
• Monoisotopic Mass: 254.178 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Junwen Xu, Shujuan Ma, Ya Li, Xiaowei Li, Junjie Ou, Mingliang Ye.  (2020)  Thiol-functionalized PIM-1 for removal and sensing for mercury (II).  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2020.104545]