Salsoline - ≥95% , CAS No.76419-97-1

CAS: 76419-97-1 Cat. No.: S1074003 EC番号: 675-342-2 PubChem CID: 46695

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1C2=CC(=C(C=C2CCN1)O)OC
• IUPAC Name: 7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• InChIKey: YTPRLBGPGZHUPD-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3
• 異性体SMILES: CC1C2=CC(=C(C=C2CCN1)O)OC
• 代替CAS番号: 89-31-6,76419-97-1
• PubChem CID: 46695
• MeSH用語: (+)-salsoline;(-)-salsoline;(S)-salsoline;1(R),2(N)-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline;7-O-methylsalsolinol;D-salosine;methylsalsolinol;N-methyl-(R)-salsolinol;salsoline;salsoline (-)-form;salsoline hydrochloride;salsoline hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

化学的性質と物理的性質

• 分子量: 193.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1