Isbogrel - ≥98% , CAS No.89667-40-3

CAS: 89667-40-3 Cat. No.: I1361401 Numéro CE: 887-203-5 PubChem CID: 5284442

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2
• IUPAC Name: (E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
• InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
• INCHI: 1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+
• Isomères SMILES: C1=CC=C(C=C1)/C(=C\CCCCC(=O)O)/C2=CN=CC=C2
• CAS alternatif: 89667-40-3
• PubChem CID: 5284442
• Termes d'entrée MeSH: 7-phenyl-7-(3-pyridyl)-6-heptenoic acid;CV 4151;CV-4151;isbogrel

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Medium-chain fatty acids Heterocyclic fatty acids Amino fatty acids Unsaturated fatty acids Pyridines and derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Pyridine - Unsaturated fatty acid - Fatty acid - Fatty acyl - Heteroaromatic compound - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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

Propriétés chimiques et physiques

• Poids moléculaire: 281.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 281.142 Da
• Monoisotopic Mass: 281.142 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1