(+)-Mesembrine - ≥95% , CAS No.468-53-1

CAS: 468-53-1 Cat. No.: M1325481 PubChem CID: 193296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

• 정식 스마일: CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: (3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
• InChIKey: DAHIQPJTGIHDGO-IAGOWNOFSA-N
• INCHI: 1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m1/s1
• 이성체 SMILES: CN1CC[C@@]2([C@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
• 대체 CAS: 468-53-1,6023-73-0
• PubChem CID: 193296
• MeSH 용어: mesembrine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Dimethoxybenzenes Indoles and derivatives Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Pyrroles Trialkylamines Cyclic ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrolidine - Dimethoxybenzene - O-dimethoxybenzene - Indole or derivatives - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrole - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 289.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 289.168 Da
• Monoisotopic Mass: 289.168 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 399.000
• 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

자주 묻는 질문

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

The CAS Number is 468-53-1. InChIKey DAHIQPJTGIHDGO-IAGOWNOFSA-N.