Atherosperminine - ≥98% , CAS No.5531-98-6

CAS: 5531-98-6 Cat. No.: A1056759 PubChem CID: 96918

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC

IUPAC Name

2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine

InChIKey

UZZFAUDNCIFFPM-UHFFFAOYSA-N

INCHI

1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3

이성체 SMILES

CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC

대체 CAS

5531-98-6

PubChem CID

96918

NSC 번호

93678

MeSH 용어

atherospermine;atherospermine hydrochloride;atherosperminine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 6,6a-secoaporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: 6,6a-secoaporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 6,6a-secoaporphines
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Phenethylamines Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 6,6a-secoaporphine - Phenanthrene - Naphthalene - Phenethylamine - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.
• 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: 309.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.173 Da
• Monoisotopic Mass: 309.173 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 373.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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