Indole-3-acetic-2,2-d₂ acid - ≥96 atom% D,≥98% , CAS No.24420-86-8

CAS: 24420-86-8 Cat. No.: I472129 Molecular Weight: 177.2

GRADE & PURITY ≥96 atom% D,≥98%

Synonyms

D98021 | DTXSID70584049 | 1H-Indole-3-acetic-a,a-d2 acid | 2,2-dideuterio-2-(1H-indol-3-yl)acetic acid | J-015513 | 3-INDOLEACETIC ACID-ALPHA,ALPHA-D2 | 3-Indoleacetic acid-2,2-d2 | (1H-Indol-3-yl)(~2~H_2_)acetic acid | Indole-3-acetic-2,2-d2 acid | Indol

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

D98021 | DTXSID70584049 | 1H-Indole-3-acetic-a, a-d2 acid | 2, 2-dideuterio-2-(1H-indol-3-yl)acetic acid | J-015513 | 3-INDOLEACETIC ACID-ALPHA, ALPHA-D2 | 3-Indoleacetic acid-2, 2-d2 | (1H-Indol-3-yl)(~2~H_2_)acetic acid | Indole-3-acetic-2, 2-d2 acid | Indol

Specifications & Purity

≥96 atom% D, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
• IUPAC Name: 2,2-dideuterio-2-(1H-indol-3-yl)acetic acid
• InChIKey: SEOVTRFCIGRIMH-BFWBPSQCSA-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)/i5D2
• Isomeric SMILES: [2H]C([2H])(C1=CNC2=CC=CC=C21)C(=O)O
• Alternate CAS: 87-51-4 unlabelled
• Molecular Weight: 177.2
• 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
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic；Light sensitive
• Melt Point(°C): 165-169° C
• Molecular Weight: 177.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.076 Da
• Monoisotopic Mass: 177.076 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 2
• 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