5-Amino-2-methoxybenzonitrile - ≥98% , CAS No.214623-57-1

CAS: 214623-57-1 Cat. No.: A192044 Summenformel: C₈H₈N₂O Molekulargewicht: 148.16

GRADE & PURITY ≥98%

Synonyms

SCHEMBL3817177 | BB 0260263 | SB75506 | SMR000018379 | 2-Methoxy-5-aminobenzonitrile | MFCD00723841 | Benzonitrile, 5-amino-2-methoxy- (9CI) | DTXSID60399346 | F0074-0075 | A856742 | STK501486 | AKOS003617717 | IDI1_008297 | HMS2258N20 | IFLab1_000078 | B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL3817177 | BB 0260263 | SB75506 | SMR000018379 | 2-Methoxy-5-aminobenzonitrile | MFCD00723841 | Benzonitrile, 5-amino-2-methoxy- (9CI) | DTXSID60399346 | F0074-0075 | A856742 | STK501486 | AKOS003617717 | IDI1_008297 | HMS2258N20 | IFLab1_000078 | B

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488194696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194696
• Kanonisches Lächeln: COC1=C(C=C(C=C1)N)C#N
• IUPAC Name: 5-amino-2-methoxybenzonitrile
• InChIKey: BZNMIDYUSWEPOM-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
• Isomere SMILES: COC1=C(C=C(C=C1)N)C#N
• Molekulargewicht: 148.16
• Reaxy-Rn: 3245788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3245788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Nitriles Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• External Descriptors: Not available

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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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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HepG2 (196354 Activities)

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

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 148.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 148.064 Da
• Monoisotopic Mass: 148.064 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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