N-Methylcytisine - ≥98% , CAS No.486-86-2

CAS: 486-86-2 Cat. No.: N305311 Peso molecular: 204.27 Número EC: 207-643-8

GRADE & PURITY ≥98%

Synonyms

AS-77797 | (1R,5S)-3-Methyl-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one | N-Methylcytisine, >=98% (HPLC) | Caulophyllin | EINECS 207-643-8 | 1,5-Methano-8H-pyrido(1,2a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)- |

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-77797 | (1R, 5S)-3-Methyl-3, 4, 5, 6-tetrahydro-1H-1, 5-methanopyrido[1, 2-a][1, 5]diazocin-8(2H)-one | N-Methylcytisine, >=98% (HPLC) | Caulophyllin | EINECS 207-643-8 | 1, 5-Methano-8H-pyrido(1, 2a)(1, 5)diazocin-8-one, 1, 2, 3, 4, 5, 6-hexahydro-3-methyl-, (1R)- |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759818
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759818
• Sonrisas canónicas: CN1CC2CC(C1)C3=CC=CC(=O)N3C2
• IUPAC Name: (1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N
• INCHI: 1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
• Isómeros SMILES: CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
• WGK Alemania: 3
• RTECS: HA4400000
• Peso molecular: 204.27
• Reaxy-Rn: 175205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=175205&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Lupin alkaloids
      • Subclass Cytisine and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Lupin alkaloids
• Subclass: Cytisine and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cytisine and derivatives
• Alternative Parents: Pyridinones Aralkylamines Piperidines Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cytisine - Pyridinone - Aralkylamine - Piperidine - Pyridine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 204.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 204.126 Da
• Monoisotopic Mass: 204.126 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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