Benzoato de biciclomicina - ≥99% , CAS No.37134-40-0

CAS: 37134-40-0 Cat. No.: B334658 Fórmula: C₁₉H₂₂N₂O₈ Peso molecular: 406.39 PubChem CID: 91618023

GRADE & PURITY ≥99%

Synonyms

EX-A7651 | Q27286871 | FR 2054 | [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate | UNII-Q13015IJTU | HY-101128 | FR2054 | BICYCLOMYCIN BENZOATE [MI] | Bicyclomycinbenzo

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

O benzoato de biciclomicina é um metabolito polar isolado pela primeira vez do Streptomyces sapporonensis em 1972, com atividade contra bactérias Gram negativas. O perfil seletivo Gram-negativo do benzoato de biciclomicina é raro entre os metabolitos de Streptomyces e, num esforço para ultrapassar a sua fraca absorção in vivo, o éster de benzoato foi preparado por reação com o álcool primário mais exposto.

Specifications

Sinónimos

EX-A7651 | Q27286871 | FR 2054 | [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate | UNII-Q13015IJTU | HY-101128 | FR2054 | BICYCLOMYCIN BENZOATE [MI] | Bicyclomycinbenzo

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC(COC(=O)C1=CC=CC=C1)(C(C23C(=O)NC(C(=C)CCO2)(C(=O)N3)O)O)O
• IUPAC Name: [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate
• InChIKey: YYGLCPHONATYBU-FZDIXFNVSA-N
• INCHI: 1S/C19H22N2O8/c1-11-8-9-29-19(16(25)20-18(11,27)15(24)21-19)14(23)17(2,26)10-28-13(22)12-6-4-3-5-7-12/h3-7,14,23,26-27H,1,8-10H2,2H3,(H,20,25)(H,21,24)/t14-,17-,18+,19-/m0/s1
• SMILES isoméricas: C[C@](COC(=O)C1=CC=CC=C1)([C@@H]([C@@]23C(=O)N[C@@](C(=C)CCO2)(C(=O)N3)O)O)O
• RTECS: DT7470000
• PubChem CID: 91618023
• Peso molecular: 406.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Alpha amino acids and derivatives Benzoyl derivatives 2,5-dioxopiperazines Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Lactams Carboxylic acid esters 1,2-diols Oxacyclic compounds Azacyclic compounds Alkanolamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzoate ester - Dioxopiperazine - Benzoyl - 2,5-dioxopiperazine - 1,4-diazinane - Piperazine - Tertiary alcohol - Carboxylic acid ester - 1,2-diol - Lactam - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Alkanolamine - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propriedades químicas e físicas

• Solubilidade: Soluble in ethanol, methanol, DMF, DMSO, and water (Partial).
• Sensibilidade: Moisture sensitive.
• Peso molecular: 406.400 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 406.138 Da
• Monoisotopic Mass: 406.138 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 721.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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