DCBA - ≥98% , CAS No.72236-23-8

CAS: 72236-23-8 Cat. No.: D412675 分子式: C₁₂H₁₅NO₃ 分子量: 221.25

グレード＆純度 ≥98%

Synonyms

DEET-Carboxylic Acid | 3-((Diethylamino)carbonyl)benzoic acid | EX-A4070 | HY-136612 | Benzoic acid, 3-((diethylamino)carbonyl)- | DEET (c)Thorn-Carboxylic Acid;DEET-benzoesaure;3-(Diethylcarbamoyl)benzoic acid | SB80130 | DTXSID30222551 | MS-23231 | BCP3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

DCBA is a metabolite of insect repellent N-N-diethyl-meta-toluamide (DEET). The concentration of DCBA in urine can be used to assess exposure to DEET.

仕様

同義語

DEET-Carboxylic Acid | 3-((Diethylamino)carbonyl)benzoic acid | EX-A4070 | HY-136612 | Benzoic acid, 3-((diethylamino)carbonyl)- | DEET (c)Thorn-Carboxylic Acid;DEET-benzoesaure;3-(Diethylcarbamoyl)benzoic acid | SB80130 | DTXSID30222551 | MS-23231 | BCP3

仕様と純度

≥98%

生化学的・生理学的メカニズム

DCBA is a metabolite of insect repellent N-N-diethyl-meta-toluamide (DEET). The concentration of DCBA in urine can be used to assess exposure to DEET.

保管条件

Store at -20°C

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。

純度

≥98%

名前と識別子

パブケム・シド

528764112

カノニカル・スマイル

CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O

IUPAC Name

3-(diethylcarbamoyl)benzoic acid

InChIKey

PXXLQQDIFVPNMP-UHFFFAOYSA-N

INCHI

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

異性体SMILES

CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O

分子量

221.25

Reaxy-Rn

8318863

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8318863&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoic acids Benzoyl derivatives Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid - Benzoyl - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a 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

化学的性質と物理的性質

• 感度: Moisture sensitive
• 融点（°C）: 134-135°C
• 分子量: 221.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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