Tilivalline - ≥97% , CAS No.80279-24-9

CAS: 80279-24-9 Cat. No.: T343461 Summenformel: C₂₀H₁₉N₃O₂ Molekulargewicht: 333.38 PubChem CID: 128363

GRADE & PURITY ≥97%

Synonyms

Epitilivalline | (11s,11as)-9-hydroxy-11-(1h-indol-3-yl)-1,2,3,10,11,11a-hexahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | (6S,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Tilivalline is a metabolite of Klebsiella oxytoca. Tilivalline is known to be cytotoxic. The metabolization of Tilivalline is propven to be linked to antibiotic-associated Hemorrhagic Colitis. The derivatives of Tilivalline were able to be synthesized efficiently and stereoselectively from diphenyl phosphorazidate, the 2-oxazoline, L-proline derivatives 5, and Indole in a Mannich-type intramolecular cyclization reaction.

Specifications

Synonyme

Epitilivalline | (11s,11as)-9-hydroxy-11-(1h-indol-3-yl)-1,2,3,10,11,11a-hexahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | (6S,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Spezifikationen & Reinheit

≥97%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504756989

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756989

Kanonisches Lächeln

C1CC2C(NC3=C(C=CC=C3O)C(=O)N2C1)C4=CNC5=CC=CC=C54

IUPAC Name

(6S,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

InChIKey

AJZNARCWDDMOPL-WMZOPIPTSA-N

INCHI

1S/C20H19N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-3,5-7,9,11,16,18,21-22,24H,4,8,10H2/t16-,18-/m0/s1

Isomere SMILES

C1C[C@H]2[C@@H](NC3=C(C=CC=C3O)C(=O)N2C1)C4=CNC5=CC=CC=C54

PubChem CID

128363

Molekulargewicht

333.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: 3-alkylindoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Secondary alkylarylamines Aralkylamines Substituted pyrroles Vinylogous amides Tertiary carboxylic acid amides Pyrrolidines Heteroaromatic compounds Amino acids and derivatives Lactams Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - 3-alkylindole - Indole - Indole or derivatives - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Lactam - Carboxamide group - Secondary amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO(Slightly), Methanol(Slightly, Sonicated,Heated)
• Molekulargewicht: 333.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 333.148 Da
• Monoisotopic Mass: 333.148 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 527.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 80279-24-9, the molecular formula is C20H19N3O2, and the molecular weight is 333.38 g/mol. InChIKey AJZNARCWDDMOPL-WMZOPIPTSA-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.