Harmaline hydrochloride , CAS No.363-11-1

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

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

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

이성체 SMILES

CC1=NCCC2=C1NC3=C2C=CC(=C3)OC.Cl

대체 CAS

6027-98-1,363-11-1

PubChem CID

196973

NSC 번호

91546

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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

XLogP3