trans-Styrylacetic acid - ≥95% , CAS No.1914-58-5

CAS: 1914-58-5 Cat. No.: I168223 Summenformel: C₁₀H₁₀O₂ Molekulargewicht: 162.19 EG-Nummer: 606-243-4

GRADE & PURITY ≥95%

Synonyms

(E)-4-phenylbut-3-enoic acid

Storage

Room temperature

Shipped In

Normal

Übersicht

trans-Styrylacetic acid (4-Phenyl-3-butenoic acid) was used as mechanism-based inhibitor of Peptidylglycine α-hydroxylating monooxygenase.
trans-Styrylacetic acid (4-Phenyl-3-butenoic acid) was used as mechanism-based inhibitor of Peptidylglycine α-hydroxylating monooxygenase.

Specifications

Synonyme

(E)-4-phenylbut-3-enoic acid

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504763772
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763772
• Kanonisches Lächeln: C1=CC=C(C=C1)C=CCC(=O)O
• IUPAC Name: (E)-4-phenylbut-3-enoic acid
• InChIKey: PSCXFXNEYIHJST-QPJJXVBHSA-N
• INCHI: 1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+
• Isomere SMILES: C1=CC=C(C=C1)/C=C/CC(=O)O
• WGK Deutschland: 3
• Alternative CAS-Nummer: 2243-53-0
• Molekulargewicht: 162.19
• Reaxy-Rn: 2042537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042537&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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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PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (90 Activities)

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Ilyonectria destructans (10 Activities)

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Globisporangium ultimum (223 Activities)

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Pyricularia grisea (1253 Activities)

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Ralstonia solanacearum (520 Activities)

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Bacillus subtilis (32866 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Phytophthora capsici (336 Activities)

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Candida albicans (78123 Activities)

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Botrytis cinerea (4183 Activities)

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Alternaria mali (94 Activities)

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Cladosporium cucumerinum (320 Activities)

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Fusarium oxysporum f. sp. lycopersici (29 Activities)

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Rhizoctonia solani (2251 Activities)

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Sclerotinia sclerotiorum (877 Activities)

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Colletotrichum orbiculare (93 Activities)

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Pectobacterium carotovorum subsp. carotovorum (3 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 84-86°C
• Molekulargewicht: 162.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1