5-Methylindoline - ≥98% , CAS No.65826-95-1

CAS: 65826-95-1 Cat. No.: M128091 Molecular Weight: 133.19 EC Number: 672-683-9

GRADE & PURITY ≥98%

Synonyms

MFCD03093636 | JFUAVVHABJWSFX-UHFFFAOYSA-N | SB38166 | M1372 | Q-102596 | Z235539062 | SY052833 | FT-0649071 | 2,3-Dihydro-5-methyl-1H-indole | DTXSID30554460 | 5-Methylindoline, AldrichCPR | 5-methyl-2,3-dihydro-1H-indole | 1H-Indole, 2,3-dihydro-5-methy

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

MFCD03093636 | JFUAVVHABJWSFX-UHFFFAOYSA-N | SB38166 | M1372 | Q-102596 | Z235539062 | SY052833 | FT-0649071 | 2, 3-Dihydro-5-methyl-1H-indole | DTXSID30554460 | 5-Methylindoline, AldrichCPR | 5-methyl-2, 3-dihydro-1H-indole | 1H-Indole, 2, 3-dihydro-5-methy

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)NCC2
• IUPAC Name: 5-methyl-2,3-dihydro-1H-indole
• InChIKey: JFUAVVHABJWSFX-UHFFFAOYSA-N
• INCHI: 1S/C9H11N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,6,10H,4-5H2,1H3
• Isomeric SMILES: CC1=CC2=C(C=C1)NCC2
• Molecular Weight: 133.19
• Reaxy-Rn: 4378825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4378825&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: 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

• Sensitivity: Light Sensitive,Air Sensitive
• Refractive Index: 1.5750 to 1.5790
• Molecular Weight: 133.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 133.089 Da
• Monoisotopic Mass: 133.089 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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