Ajmaline - ≥98% , CAS No.4360-12-7

CAS: 4360-12-7 Cat. No.: A303721 分子式: C₂₀H₂₆N₂O₂ 分子量: 326.43 EC番号: 224-439-4

GRADE & PURITY ≥98%

Synonyms

Ajmaline [JAN] | Cardiorythmine | AJMALINE [MART.] | Rytmalin | (17R,21-alpha)-Ajmalan-17,21-diol | (17R,21alpha)-Ajmalan-17,21-diol | P O Br3 | Rauwolfin | Ajmalan-17,21-diol, (17R,21alpha)-, compound with methanol (1:1) | AJMALINE [WHO-DD] | UNII-1PON08

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

Ajmaline [JAN] | Cardiorythmine | AJMALINE [MART.] | Rytmalin | (17R,21-alpha)-Ajmalan-17,21-diol | (17R,21alpha)-Ajmalan-17,21-diol | P O Br3 | Rauwolfin | Ajmalan-17,21-diol, (17R,21alpha)-, compound with methanol (1:1) | AJMALINE [WHO-DD] | UNII-1PON08

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504764015

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504764015

カノニカル・スマイル

CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C

IUPAC Name

(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

InChIKey

CJDRUOGAGYHKKD-RQBLFBSQSA-N

INCHI

1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1

異性体SMILES

CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C

分子量

326.43

Reaxy-Rn

568202

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=568202&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Ajmaline-sarpagine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Ajmaline-sarpagine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Ajmaline-sarpagine alkaloids
• Alternative Parents: Beta carbolines Quinolizidines Quinuclidines Dialkylarylamines Azepanes Aralkylamines Piperidines Benzenoids Secondary alcohols Hemiaminals Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sarpagine-skeleton - Beta-carboline - Pyridoindole - Quinolizidine - Indole or derivatives - Dialkylarylamine - Quinuclidine - Tertiary aliphatic/aromatic amine - Azepane - Aralkylamine - Benzenoid - Piperidine - Cyclic alcohol - Secondary alcohol - Tertiary amine - Hemiaminal - Organoheterocyclic compound - Azacycle - Alkanolamine - Alcohol - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as ajmaline-sarpagine alkaloids. These are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether.
• 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

化学的性質と物理的性質

• 分子量: 326.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 326.199 Da
• Monoisotopic Mass: 326.199 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 4360-12-7, the molecular formula is C20H26N2O2, and the molecular weight is 326.43 g/mol. InChIKey CJDRUOGAGYHKKD-RQBLFBSQSA-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.