N-Acetyl-3-indolinone - ≥98% , CAS No.16800-68-3

CAS: 16800-68-3 Cat. No.: A191436 Formule: C₁₀H₉NO₂ Poids moléculaire: 175.18 Numéro CE: 664-224-6

GRADE & PURITY ≥98%

Synonyms

HMS1369A19 | 1-Acetyl-3-indolinone | N-Acetyl-3-indolinone | FS-3314 | 1-Acetyl-3-oxo-2,3-dihydroindole | A-1413 | MFCD00466593 | N-Acetyl-3-indolol | ChemDiv2_000019 | Sodium phosphate monobasic dihydrate, USP, 98.0-103.0% | SR-01000389897-1 | AC-5976 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

HMS1369A19 | 1-Acetyl-3-indolinone | N-Acetyl-3-indolinone | FS-3314 | 1-Acetyl-3-oxo-2,3-dihydroindole | A-1413 | MFCD00466593 | N-Acetyl-3-indolol | ChemDiv2_000019 | Sodium phosphate monobasic dihydrate, USP, 98.0-103.0% | SR-01000389897-1 | AC-5976 |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528766011

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528766011

Sourires canoniques

CC(=O)N1CC(=O)C2=CC=CC=C21

IUPAC Name

1-acetyl-2H-indol-3-one

InChIKey

AUMJJQZNOVOCGY-UHFFFAOYSA-N

INCHI

1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3

Isomères SMILES

CC(=O)N1CC(=O)C2=CC=CC=C21

Poids moléculaire

175.18

Reaxy-Rn

144839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=144839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Aryl alkyl ketones Benzenoids Vinylogous amides Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl ketone - Aryl alkyl ketone - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Acetamide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 175.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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