Isomitraphylline - ≥97% , CAS No.4963-01-3

CAS: 4963-01-3 Cat. No.: I1044217 Peso molecular: 368.400 Número EC: 683-128-5

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
• IUPAC Name: methyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
• InChIKey: JMIAZDVHNCCPDM-NWQITLLVSA-N
• INCHI: 1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1
• Peso molecular: 368.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizidines
• Alternative Parents: Indolines Aralkylamines Piperidines N-alkylpyrrolidines Benzenoids Vinylogous esters Methyl esters Enoate esters Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Dihydroindole - Indolizidine - Aralkylamine - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
• 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

Propiedades químicas y físicas

• Peso molecular: 368.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 368.174 Da
• Monoisotopic Mass: 368.174 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 692.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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