1-Acetylindoline - ≥98% , CAS No.16078-30-1

CAS: 16078-30-1 Cat. No.: A121612 Molecular Weight: 161.2 EC Number: 881-370-8

GRADE & PURITY ≥98%

Synonyms

INDOLINE, 1-ACETYL- | F0451-0187 | 1-Acetylindoline, 98% | AKOS003239122 | HMS555O21 | SR-01000389835-1 | SB64066 | A-1414 | 1-(indolin-1-yl)ethan-1-one | RNTCWULFNYNFGI-UHFFFAOYSA-N | Maybridge1_005081 | 1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one | 1-Acety

Storage

Room temperature

Shipped In

Normal

Overview

It is a tertiary amide having bulky N-groups. Its reduction to the corresponding amine, by reaction with silane in the presence of MoO2Cl2 (catalyst), has been reported.
. Reactant for preparation of triazolothiadiazepine dioxide derivatives . Reactant for preparation of halo-substituted aromatic amides . Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists . Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents . Reactant for regioselective ortho Suzuki-Miyaura coupling reaction It may be used in the synthesis of 5-chloroindole.

Specifications

Synonyms

INDOLINE, 1-ACETYL- | F0451-0187 | 1-Acetylindoline, 98% | AKOS003239122 | HMS555O21 | SR-01000389835-1 | SB64066 | A-1414 | 1-(indolin-1-yl)ethan-1-one | RNTCWULFNYNFGI-UHFFFAOYSA-N | Maybridge1_005081 | 1-(2, 3-dihydro-1H-indol-1-yl)ethan-1-one | 1-Acety

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183055
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183055
• Canonical Smiles: CC(=O)N1CCC2=CC=CC=C21
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)ethanone
• InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
• Isomeric SMILES: CC(=O)N1CCC2=CC=CC=C21
• WGK Germany: 3
• RTECS: NM1892500
• Molecular Weight: 161.2
• Reaxy-Rn: 129366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=129366&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Acetamide - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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(non-human)

Glra1 Glycine receptor subunit alpha-1 (65 Activities)

Discover Target: Glra1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 102-104°C
• Molecular Weight: 161.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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