3-Indoleacetic acid-d5 - ≥99% , CAS No.76937-78-5

CAS: 76937-78-5 Cat. No.: I646189 Peso molecular: 180.21

GRADE & PURITY ≥99%

Synonyms

Indole-2,4,5,6,7-d5-3-acetic acid, 98 atom % D, 98% (CP) | HY-18569S | SCHEMBL1332218 | 3-Indoleacetic acid-D5 | D98707 | Indole-2,4,5,6,7-d5-3-acetic acid | MS-22958 | DTXSID90710429 | [(2,4,5,6,7-~2~H_5_)-1H-Indol-3-yl]acetic acid | 2-[(2,4,5,6,7-?H?)-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

3-Indoleacetic acid-d 5 is the deuterium labeled 3-Indoleacetic acid. 3-Indoleacetic acid-d 5 can be used as internal standard for assay of IAA releases by alkaline hydrolysis of ester and amide conjugates.

Form:Solid

Specifications

Sinónimos

Indole-2, 4, 5, 6, 7-d5-3-acetic acid, 98 atom % D, 98% (CP) | HY-18569S | SCHEMBL1332218 | 3-Indoleacetic acid-D5 | D98707 | Indole-2, 4, 5, 6, 7-d5-3-acetic acid | MS-22958 | DTXSID90710429 | [(2, 4, 5, 6, 7-~2~H_5_)-1H-Indol-3-yl]acetic acid | 2-[(2, 4, 5, 6, 7-?H?)-1

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

3-Indoleacetic acid-d 5 is the deuterium labeled 3-Indoleacetic acid. 3-Indoleacetic acid-d 5 can be used as internal standard for assay of IAA releases by alkaline hydrolysis of ester and amide conjugates.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
• IUPAC Name: 2-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)acetic acid
• InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
• INCHI: 1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D
• Isómeros SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H]
• Peso molecular: 180.21
• Reaxy-Rn: 143358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143358&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (554.91 mM; Need ultrasonic)
• Peso molecular: 180.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 180.095 Da
• Monoisotopic Mass: 180.095 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 5
• 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