Benzonatate , CAS No.32760-16-0

CAS: 32760-16-0 Cat. No.: B418607 分子式: (C₂H₄O)_nC₁₂H₁₇NO₂

Synonyms

4-(Butylamino)benzoic acid | NSC44300 | NSC-44300 | HMS1577I12 | CHEBI:521021 | phenol, 4-[[2-(1-methylethoxy)ethoxy]methyl]- | AB00653397-06 | HMS2749N17 | p-(butylamino)benzoic acid | Benzoic acid, 4-(butylamino)- | MFCD00002536 | NW8ZGW9XRZ | SR-010005

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Applications
Antitussive. Chain between 6 and 17 units of ethylene glycol with the major product containing 10 units.

Specifications

同義語

4-(Butylamino)benzoic acid | NSC44300 | NSC-44300 | HMS1577I12 | CHEBI:521021 | phenol, 4-[[2-(1-methylethoxy)ethoxy]methyl]- | AB00653397-06 | HMS2749N17 | p-(butylamino)benzoic acid | Benzoic acid, 4-(butylamino)- | MFCD00002536 | NW8ZGW9XRZ | SR-010005

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

• パブケム・シド: 504756295
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504756295
• カノニカル・スマイル: CCCCNC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(butylamino)benzoic acid
• InChIKey: YCCRFDDXAVMSLM-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• 異性体SMILES: CCCCNC1=CC=C(C=C1)C(=O)O
• Reaxy-Rn: 2803521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• External Descriptors: aromatic amino acid

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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作用メカニズム

化学的性質と物理的性質

• 分子量: 193.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 174.000
• 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