Michler's ketone - ≥98% , CAS No.90-94-8

CAS: 90-94-8 Cat. No.: M108573 Molecular Weight: 268.35 Beilstein Registry Number: 790733 EC Number: 202-027-5

GRADE & PURITY ≥98%

Synonyms

p,p'-Bis(N,N-dimethylamino)benzophenone | (Tetramethyldiamino)benzophenone | CAS-90-94-8 | EU-0033215 | SR-01000596911 | CCRIS 412 | EINECS 202-027-5 | F21239 | NSC9602 | NSC-9602 | STK366752 | NCGC00259965-01 | SCHEMBL36517 | DTXSID2020894 | F0722-8838 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p, p'-Bis(N, N-dimethylamino)benzophenone | (Tetramethyldiamino)benzophenone | CAS-90-94-8 | EU-0033215 | SR-01000596911 | CCRIS 412 | EINECS 202-027-5 | F21239 | NSC9602 | NSC-9602 | STK366752 | NCGC00259965-01 | SCHEMBL36517 | DTXSID2020894 | F0722-8838 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180251
• Canonical Smiles: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
• IUPAC Name: bis[4-(dimethylamino)phenyl]methanone
• InChIKey: VVBLNCFGVYUYGU-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
• WGK Germany: 3
• RTECS: DJ0250000
• UN Number: 3143
• Packing Group: I
• Molecular Weight: 268.35
• Beilstein: 790733
• Reaxy-Rn: 790733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=790733&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl ketone - Aniline or substituted anilines - Dialkylarylamine - Ketone - Tertiary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: benzophenones

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Huh-7 (12904 Activities)

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HEK293 (82097 Activities)

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

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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Internal ribosome entry site (IRES) (199 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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

Discover Target: Nfe2l2

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Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.65 mg/l; Soluble in Alcohol
• Sensitivity: Moisture sensitive.
• Flash Point(°C): 220°C
• Boil Point(°C): 360°C
• Melt Point(°C): 171-176°C
• Molecular Weight: 268.350 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 268.158 Da
• Monoisotopic Mass: 268.158 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 281.000
• 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. Jing Li, Li Xu, Zhi-guo Shi.  (2018)  Waxberry-like hierarchically porous ethyl-bridged hybrid silica microsphere: A substrate for enzyme catalysis and high-performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30527847] [10.1016/j.chroma.2018.11.073]