3-Methylharman - ≥95% , CAS No.22314-94-9

CAS: 22314-94-9 Cat. No.: M1069546 Formula: C₁₃H₁₂N₂ Peso molecolare: 196.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC1=CC2=C(C(=N1)C)NC3=CC=CC=C32
• IUPAC Name: 1,3-dimethyl-9H-pyrido[3,4-b]indole
• InChIKey: TWAREIZVWJSHJJ-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2/c1-8-7-11-10-5-3-4-6-12(10)15-13(11)9(2)14-8/h3-7,15H,1-2H3
• Peso molecolare: 196.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Indoles Methylpyridines Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indole - Indole or derivatives - Methylpyridine - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 196.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 196.1 Da
• Monoisotopic Mass: 196.1 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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