5-Benzyloxyindole-3-acetic acid - ≥98% , CAS No.4382-53-0

CAS: 4382-53-0 Cat. No.: B170363 Molecular Weight: 281.31 EC Number: 624-470-7

GRADE & PURITY ≥98%

Synonyms

NSC 68361 | 5-Benzyloxyindole-3-acetic acid, crystalline | AM20040477 | DTXSID80195943 | 5-BzlO-IAA | 5-Benzyloxyindole-3-acetic acid, 98% | NSC 68361 | [5-(benzyloxy)-1h-indol-3-yl]acetic acid | 2-(5-(benzyloxy)-1H-indol-3-yl)acetic acid;5-BENZYLOXYINDOL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 68361 | 5-Benzyloxyindole-3-acetic acid, crystalline | AM20040477 | DTXSID80195943 | 5-BzlO-IAA | 5-Benzyloxyindole-3-acetic acid, 98% | NSC 68361 | [5-(benzyloxy)-1h-indol-3-yl]acetic acid | 2-(5-(benzyloxy)-1H-indol-3-yl)acetic acid;5-BENZYLOXYINDOL

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756312
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756312
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)O
• IUPAC Name: 2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
• InChIKey: GKIOPUYLJUOZHJ-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3/c19-17(20)8-13-10-18-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,18H,8,11H2,(H,19,20)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)O
• WGK Germany: 3
• Molecular Weight: 281.31
• Reaxy-Rn: 273734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=273734&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 Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives 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 - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 281.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• 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