2-Iodohippuric Acid - ≥99%(T) , CAS No.147-58-0

CAS: 147-58-0 Cat. No.: I157449 분자식: C₉H₈INO₃ 분자량: 305.07 Beilstein Registry Number: 1877940 EC 번호: 205-693-5

GRADE & PURITY ≥99%(T)

Synonyms

HY-W141890 | 2-[(2-iodophenyl)formamido]acetic acid | O-Iodohippuric acid | 2'-Iodohippuric Acid | 2-Iodohippuric acid | CHEBI:140408 | Tox21_111826_1 | D91155 | J-008368 | MFCD00002694 | IODOHIPPURATE [VANDF] | FT-0762272 | ortho-iodobenzoylglycine | SMR

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

HY-W141890 | 2-[(2-iodophenyl)formamido]acetic acid | O-Iodohippuric acid | 2'-Iodohippuric Acid | 2-Iodohippuric acid | CHEBI:140408 | Tox21_111826_1 | D91155 | J-008368 | MFCD00002694 | IODOHIPPURATE [VANDF] | FT-0762272 | ortho-iodobenzoylglycine | SMR

사양 및 순도

≥99%(T)

보관 조건

Room temperature

배송

Normal

순수함

≥99%(T)

이름과 식별자

• Pubchem Sid: 488180843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180843
• 정식 스마일: C1=CC=C(C(=C1)C(=O)NCC(=O)O)I
• IUPAC Name: 2-[(2-iodobenzoyl)amino]acetic acid
• InChIKey: CORFWQGVBFFZHF-UHFFFAOYSA-N
• INCHI: 1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• 이성체 SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)I
• WGK 독일: 3
• 분자량: 305.07
• Beilstein: 1877940
• Reaxy-Rn: 1877943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877943&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 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organoiodides 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 - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organoiodide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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

관련 대상(인간)

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작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 173 °C
• 분자량: 305.070 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 304.955 Da
• Monoisotopic Mass: 304.955 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• 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 should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 147-58-0, the molecular formula is C9H8INO3, and the molecular weight is 305.07 g/mol. InChIKey CORFWQGVBFFZHF-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.