Boldine 2-methyl ether , CAS No.2169-44-0

CAS: 2169-44-0 Cat. No.: B1061402 PubChem CID: 16573

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
• IUPAC Name: (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
• InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
• INCHI: 1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
• Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
• Alternate CAS: 2169-44-0
• PubChem CID: 16573
• NSC Number: 247506
• MeSH Entry Terms: N-methyllaurotetanine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Tetrahydroisoquinoline - Quinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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: 341.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.163 Da
• Monoisotopic Mass: 341.163 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2169-44-0. InChIKey ZFLRVRLYWHNAEC-AWEZNQCLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.