1-(7-Aminoindolin-1-yl)ethanone - ≥95% , CAS No.51501-31-6

CAS: 51501-31-6 Cat. No.: E735373 Molecular Weight: 176.22 EC Number: 674-986-1 PubChem CID: 2735232

GRADE & PURITY ≥95%

Synonyms

1-ACETYLINDOLIN-7-AMINE | 1-ACETYLINDOLIN-7-AMINE | 1-acetyl-7-indolinamine | 1-ACETYL-7-AMINO-2,3-DIHYDRO-(1H)-INDOLE | 1-Acetyl-7-aminoindoline | 1-Acetyl-7-amino-2,3-dihydro-1H-indole | 1-(7-AmChemicalbookino-2,3-dihydro-1H-indol-1-yl)ethan-1-one | 1-A

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

1-ACETYLINDOLIN-7-AMINE | 1-ACETYLINDOLIN-7-AMINE | 1-acetyl-7-indolinamine | 1-ACETYL-7-AMINO-2, 3-DIHYDRO-(1H)-INDOLE | 1-Acetyl-7-aminoindoline | 1-Acetyl-7-amino-2, 3-dihydro-1H-indole | 1-(7-AmChemicalbookino-2, 3-dihydro-1H-indol-1-yl)ethan-1-one | 1-A

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCC2=C1C(=CC=C2)N
• IUPAC Name: 1-(7-amino-2,3-dihydroindol-1-yl)ethanone
• InChIKey: ZFSYJCQFOKJSFE-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O/c1-7(13)12-6-5-8-3-2-4-9(11)10(8)12/h2-4H,5-6,11H2,1H3
• Isomeric SMILES: CC(=O)N1CCC2=C1C(=CC=C2)N
• PubChem CID: 2735232
• Molecular Weight: 176.22

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 Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 176.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.095 Da
• Monoisotopic Mass: 176.095 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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