DCBA - ≥98% , CAS No.72236-23-8

CAS: 72236-23-8 Cat. No.: D412675 분자식: C₁₂H₁₅NO₃ 분자량: 221.25

등급 & 순도 ≥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

개요

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.

사양

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

528764112

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Moisture sensitive
• 녹는점(°C): 134-135°C
• 분자량: 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