Deriglidole , CAS No.122830-14-2

CAS: 122830-14-2 Cat. No.: D1341284 PubChem CID: 65945

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4
• IUPAC Name: 3-(4,5-dihydro-1H-imidazol-2-yl)-3-propyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
• InChIKey: BADQRNHAZHSOKC-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3/c1-2-7-16(15-17-8-9-18-15)11-13-5-3-4-12-6-10-19(16)14(12)13/h3-5H,2,6-11H2,1H3,(H,17,18)
• Isomeric SMILES: CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4
• Alternate CAS: 122830-14-2
• PubChem CID: 65945
• MeSH Entry Terms: deriglidole;SL 86-0175;SL 86.0175;SL-86.0175

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: Dialkylarylamines Aralkylamines Imidolactams Benzenoids Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - Imidolactam - 2-imidazoline - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Azacycle - Carboxylic acid amidine - Organic 1,3-dipolar compound - Amine - Organopnictogen compound - Organonitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 255.360 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 255.174 Da
• Monoisotopic Mass: 255.174 Da
• Topological Polar Surface Area: 27.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1