Harmaline hydrochloride , CAS No.363-11-1

CAS: 363-11-1 Cat. No.: H1331380 EC Number: 206-655-0 PubChem CID: 196973

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NCCC2=C1NC3=C2C=CC(=C3)OC.Cl
• IUPAC Name: 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
• InChIKey: PULNGKOFHCQQQA-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-4,7,15H,5-6H2,1-2H3;1H
• Isomeric SMILES: CC1=NCCC2=C1NC3=C2C=CC(=C3)OC.Cl
• Alternate CAS: 6027-98-1,363-11-1
• PubChem CID: 196973
• NSC Number: 91546

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Anisoles Secondary alkylarylamines Alkyl aryl ethers Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indole or derivatives - Anisole - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Benzenoid - Ketimine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Secondary amine - Azacycle - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Imine - Organopnictogen compound - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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: 250.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 250.087 Da
• Monoisotopic Mass: 250.087 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• 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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