7-Benzyloxyindole - ≥98% , CAS No.20289-27-4

CAS: 20289-27-4 Cat. No.: B122977 Molecular Weight: 223.27 Beilstein Registry Number: 21(5)3,25 EC Number: 678-203-4

GRADE & PURITY ≥98%

Synonyms

7-Benzyloxyindole, 96% | SY018015 | DS-0068 | MFCD00037974 | 7-benzyloxy indole | AB01684 | DTXSID90942425 | 7-(phenylmethoxy)indole | EN300-174996 | B-1660 | DIGZMTAFOACVBW-UHFFFAOYSA- | Isobutyl2,4-dichlorophenoxyacetate | 7-phenylmethoxy-1H-indole | In

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for preparation of pyrazolo-quinoline derivatives as adenosine receptor antagonists Reactant for asymmetric total synthesis of diazonamide A Reactant for preparation of HCV inhibitor Reactant for preparation of substituted 3-cyanoindoles and 3-(4-pyridinyl)indoles as inhibitors of inosine monophosphate dehydrogenase, with antiproliferative activity on peripheral blood mononuclear cells (PMBC) Reactant for preparation of [(indolyl)methyl]hydantoin and -thiohydantoin derivatives as treatment of necroptosis Reactant for preparation of regioisomeric analogs of ED-110, indolocarbazole poisons of human topoisomerase I

Specifications

Synonyms

7-Benzyloxyindole, 96% | SY018015 | DS-0068 | MFCD00037974 | 7-benzyloxy indole | AB01684 | DTXSID90942425 | 7-(phenylmethoxy)indole | EN300-174996 | B-1660 | DIGZMTAFOACVBW-UHFFFAOYSA- | Isobutyl2, 4-dichlorophenoxyacetate | 7-phenylmethoxy-1H-indole | In

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758191
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3
• IUPAC Name: 7-phenylmethoxy-1H-indole
• InChIKey: DIGZMTAFOACVBW-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO/c1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14/h1-10,16H,11H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3
• WGK Germany: 3
• Molecular Weight: 223.27
• Beilstein: 21(5)3,25
• Reaxy-Rn: 12050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Light Sensitive,Air Sensitive
• Melt Point(°C): 73°C
• Molecular Weight: 223.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 223.1 Da
• Monoisotopic Mass: 223.1 Da
• Topological Polar Surface Area: 25.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 237.000
• 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