3-(trifluoromethyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine hydrochloride - ≥97% , CAS No.1158357-67-5

CAS: 1158357-67-5 Cat. No.: T172194 Molecular Weight: 224.61 PubChem CID: 60150277

GRADE & PURITY ≥97%

Synonyms

3-(Trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine--hydrogen chloride (1/1) | 3-(trifluoromethyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine hydrochloride | AKOS016845512 | SB13094 | 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine hydrochloride | 11

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Trifluoromethyl)-6, 7-dihydro-5H-pyrrolo[3, 4-b]pyridine--hydrogen chloride (1/1) | 3-(trifluoromethyl)-5H, 6H, 7H-pyrrolo[3, 4-b]pyridine hydrochloride | AKOS016845512 | SB13094 | 3-(trifluoromethyl)-6, 7-dihydro-5H-pyrrolo[3, 4-b]pyridine hydrochloride | 11

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(CN1)N=CC(=C2)C(F)(F)F.Cl
• IUPAC Name: 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;hydrochloride
• InChIKey: MFAXHHHALDAFEN-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3N2.ClH/c9-8(10,11)6-1-5-2-12-4-7(5)13-3-6;/h1,3,12H,2,4H2;1H
• Isomeric SMILES: C1C2=C(CN1)N=CC(=C2)C(F)(F)F.Cl
• PubChem CID: 60150277
• Molecular Weight: 224.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Aralkylamines Pyridines and derivatives Quaternary ammonium salts Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Organic chloride salts Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Aralkylamine - Pyridine - Heteroaromatic compound - Quaternary ammonium salt - Secondary aliphatic amine - Azacycle - Secondary amine - Alkyl fluoride - Alkyl halide - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 224.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 224.033 Da
• Monoisotopic Mass: 224.033 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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: 2

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