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

CAS: 1914-58-5 Cat. No.: I168223 Formula: C₁₀H₁₀O₂ Peso molecolare: 162.19 Numero EC: 606-243-4

GRADE & PURITY ≥95%

Synonyms

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

Storage

Room temperature

Shipped In

Normal

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 504763772
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763772
• Sorrisi canonici: 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+
• Isomeri SMILES: C1=CC=C(C=C1)/C=C/CC(=O)O
• WGK Germania: 3
• CAS alternativo: 2243-53-0
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (1 Activities)

Discover Target: PAM

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

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

Discover Target: PAM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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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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Saccharomyces cerevisiae (19171 Activities)

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Phytophthora capsici (336 Activities)

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Candida albicans (78123 Activities)

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Alternaria mali (94 Activities)

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Cladosporium cucumerinum (320 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 84-86°C
• Peso molecolare: 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