2-Acetyl-4-Butyramidophenol - ≥98% , CAS No.40188-45-2

CAS: 40188-45-2 Cat. No.: A303656 Summenformel: C₁₂H₁₅NO₃ Molekulargewicht: 221.25 EG-Nummer: 254-831-0

GRADE & PURITY ≥98%

Synonyms

ACEBUTOLOL HYDROCHLORIDE IMPURITY C [EP IMPURITY] | Tox21_113821 | FGWZEOPEZISTTR-UHFFFAOYSA-N | Q27251646 | Acebutolol impurity C, European Pharmacopoeia (EP) Reference Standard | E79185 | UNII-14QJB65R4V | DTXSID7057737 | A824966 | DTXCID8031526 | PD065

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

ACEBUTOLOL HYDROCHLORIDE IMPURITY C [EP IMPURITY] | Tox21_113821 | FGWZEOPEZISTTR-UHFFFAOYSA-N | Q27251646 | Acebutolol impurity C, European Pharmacopoeia (EP) Reference Standard | E79185 | UNII-14QJB65R4V | DTXSID7057737 | A824966 | DTXCID8031526 | PD065

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488191348

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191348

Kanonisches Lächeln

CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C

IUPAC Name

N-(3-acetyl-4-hydroxyphenyl)butanamide

InChIKey

FGWZEOPEZISTTR-UHFFFAOYSA-N

INCHI

1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)

Isomere SMILES

CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C

Molekulargewicht

221.25

Reaxy-Rn

2215774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Anilides Acetophenones N-arylamides Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Fatty amides Vinylogous acids Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Anilide - Benzoyl - Aryl alkyl ketone - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°C): 212.6ºC
• Siedepunkt (°C): 428ºC
• Schmelzpunkt (°C): 120-126 °C
• Molekulargewicht: 221.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 265.000
• 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