3-Methoxymorphinan , CAS No.1531-25-5

CAS: 1531-25-5 Cat. No.: M1059756 Formula: C₁₇H₂₃NO Molecular Weight: 257.370 EC Number: EINECS216-240-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3)C=C1

IUPAC Name

(1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

InChIKey

ILNSWVUXAPSPEH-USXIJHARSA-N

INCHI

1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1

Molecular Weight

257.370

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Morphinans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Morphinans
• Alternative Parents: Phenanthrenes and derivatives Benzazocines Tetralins Anisoles Aralkylamines Alkyl aryl ethers Piperidines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morphinan - Phenanthrene - Benzazocine - Tetralin - Anisole - Alkyl aryl ether - Aralkylamine - Piperidine - Benzenoid - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Organopnictogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
• 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: 257.370 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.178 Da
• Monoisotopic Mass: 257.178 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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 1531-25-5, the molecular formula is C17H23NO, and the molecular weight is 257.370 g/mol. InChIKey ILNSWVUXAPSPEH-USXIJHARSA-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.