Harmol - ≥98% , CAS No.487-03-6

CAS: 487-03-6 Cat. No.: H156998 Formule: C₁₂H₁₀N₂O Poids moléculaire: 198.23

GRADE & PURITY ≥98%

Synonyms

DTXSID10960989 | TNP00139 | NCGC00017250-02 | EINECS 207-645-9 | 7-Hydroxyharman | A1-00784 | HY-107811 | KBio2_000819 | KBioSS_000819 | MFCD00834164 | Prestwick0_000612 | 1-Methyl-9H-beta-carbolin-7-ol | .beta.-Carboline, 7-hydroxy-1-methyl- | AKOS006227

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

DTXSID10960989 | TNP00139 | NCGC00017250-02 | EINECS 207-645-9 | 7-Hydroxyharman | A1-00784 | HY-107811 | KBio2_000819 | KBioSS_000819 | MFCD00834164 | Prestwick0_000612 | 1-Methyl-9H-beta-carbolin-7-ol | .beta.-Carboline, 7-hydroxy-1-methyl- | AKOS006227

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504754248

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754248

Sourires canoniques

CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1

IUPAC Name

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one

InChIKey

LBBJNGFCXDOYMQ-UHFFFAOYSA-N

INCHI

1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3

Isomères SMILES

CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1

Poids moléculaire

198.23

Reaxy-Rn

18760797

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18760797&ln=

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 Vinylogous amides Pyrroles Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indole - Indole or derivatives - Methylpyridine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

Propriétés chimiques et physiques

• Point de fusion (°C): 323°C
• Poids moléculaire: 198.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 198.079 Da
• Monoisotopic Mass: 198.079 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 516.000
• 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