3,4-Dimethylhippuric Acid - ≥98% , CAS No.23082-12-4

CAS: 23082-12-4 Cat. No.: D155877 분자식: C₁₁H₁₃NO₃ 분자량: 207.23 EC 번호: 849-523-3

등급 & 순도 ≥98%

Synonyms

2-(3,4-Dimethylbenzamido)acetic acid | Oprea1_457141 | 2-(3,4-Dimethylbenzamido)aceticacid | [(3,4-dimethylbenzoyl)amino]acetic acid | SR-01000039429-1 | Enamine_005165 | (3,4-Dimethyl-benzoylamino)-acetic acid | EN300-04701 | AS-62703 | 2-[(3,4-dimethylp

Storage

Room temperature

Shipped In

Normal

사양

동의어

2-(3,4-Dimethylbenzamido)acetic acid | Oprea1_457141 | 2-(3,4-Dimethylbenzamido)aceticacid | [(3,4-dimethylbenzoyl)amino]acetic acid | SR-01000039429-1 | Enamine_005165 | (3,4-Dimethyl-benzoylamino)-acetic acid | EN300-04701 | AS-62703 | 2-[(3,4-dimethylp

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488188250

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188250

정식 스마일

CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C

IUPAC Name

2-[(3,4-dimethylbenzoyl)amino]acetic acid

InChIKey

ZDHXVMSVUHHHAE-UHFFFAOYSA-N

INCHI

1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

이성체 SMILES

CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C

분자량

207.23

Reaxy-Rn

2115822

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115822&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids o-Xylenes Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Xylene - O-xylene - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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

• 녹는점(°C): 160 °C
• 분자량: 207.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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

자주 묻는 질문

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 23082-12-4, the molecular formula is C11H13NO3, and the molecular weight is 207.23 g/mol. InChIKey ZDHXVMSVUHHHAE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.