Indoline - ≥99% , CAS No.496-15-1

CAS: 496-15-1 Cat. No.: I103557 Molecular Weight: 119.16 Beilstein Registry Number: 111915 EC Number: 207-816-8

GRADE & PURITY ≥99%

Synonyms

6DPT9AB2NK | AC-531 | Indoline, 19 | BRN 0111915 | Dihydroindole | Indoline | indoline- | Azaindane | aza-indane | Indoline, ReagentPlus(R), 99% | 2,3-DIHYDROINDOLE | CHEBI:43295 | 1H-Indole, 2,3-dihydro- | SCHEMBL5629 | 1-Azaindan | P19974 | FT-0627227 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

6DPT9AB2NK | AC-531 | Indoline, 19 | BRN 0111915 | Dihydroindole | Indoline | indoline- | Azaindane | aza-indane | Indoline, ReagentPlus(R), 99% | 2, 3-DIHYDROINDOLE | CHEBI:43295 | 1H-Indole, 2, 3-dihydro- | SCHEMBL5629 | 1-Azaindan | P19974 | FT-0627227 |

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181115
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181115
• Canonical Smiles: C1CNC2=CC=CC=C21
• IUPAC Name: 2,3-dihydro-1H-indole
• InChIKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
• INCHI: 1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
• Isomeric SMILES: C1CNC2=CC=CC=C21
• WGK Germany: 3
• RTECS: NL6906300
• Molecular Weight: 119.16
• Beilstein: 111915
• Reaxy-Rn: 111915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111915&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Benzenoids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• External Descriptors: indoles

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)

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Fully misicible in water at 5 g/L (20°C).
• Sensitivity: Light & Air Sensitive
• Refractive Index: 1.592
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 92°C
• Boil Point(°C): 220-221°C
• Melt Point(°C): -21°C
• Molecular Weight: 119.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 119.073 Da
• Monoisotopic Mass: 119.073 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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

References

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