4,4’-Diaminodiphenylmethane(4,4'-MDA) - analytical standard , CAS No.101-77-9

CAS: 101-77-9 Cat. No.: D108778 Summenformel: C₁₃H₁₄N₂ Molekulargewicht: 198.28 Beilstein Registry Number: 13238 EG-Nummer: 202-974-4

GRADE & PURITY Analytical standard

Synonyms

MDA | 4,4'-Methylenebis(aniline) | BIDD:ER0255 | HSDB 2541 | 4-(4-Aminobenzyl)phenylamine | BBL022928 | 4,4'-Methylenebisaniline | 4,4'-METHYLENEDIANILINE [HSDB] | Curithane | EINECS 202-974-4 | 4, 4'-Diaminodiphenylmethan(GERMAN) | CHEBI:32506 | 4, 4'-Di

Storage

Room temperature

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Übersicht

4,4′-diaminodiphenylmethane acts as a bidentate-bridging ligand, forming hydrogen bonds with its amine hydrogen atoms, and also participates in several non-covalent interactions.

Specifications

Synonyme

MDA | 4,4'-Methylenebis(aniline) | BIDD:ER0255 | HSDB 2541 | 4-(4-Aminobenzyl)phenylamine | BBL022928 | 4,4'-Methylenebisaniline | 4,4'-METHYLENEDIANILINE [HSDB] | Curithane | EINECS 202-974-4 | 4, 4'-Diaminodiphenylmethan(GERMAN) | CHEBI:32506 | 4, 4'-Di

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

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Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528759403

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759403

Kanonisches Lächeln

C1=CC(=CC=C1CC2=CC=C(C=C2)N)N

IUPAC Name

4-[(4-aminophenyl)methyl]aniline

InChIKey

YBRVSVVVWCFQMG-UHFFFAOYSA-N

INCHI

1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

Isomere SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)N)N

WGK Deutschland

3

RTECS

BY5425000

UN-Nummer

2651

Verpackungsgruppe

III

Molekulargewicht

198.28

Beilstein

13238

Reaxy-Rn

474706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=474706&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: 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: aromatic amine

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

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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

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Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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

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Mycobacterium leprae (477 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Difficult to dissolve in water, easily soluble in ethanol, ether, and benzene.
• Flammpunkt (°F): 446 °F
• Flammpunkt (°C): 230 °C
• Siedepunkt (°C): 398～399°C
• Schmelzpunkt (°C): 91.5-92°C
• Molekulargewicht: 198.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.116 Da
• Monoisotopic Mass: 198.116 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 157.000
• 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