Cephradine monohydrate - ≥98% , CAS No.75975-70-1

CAS: 75975-70-1 Cat. No.: C413264 分子式: C₁₆H₁₉N₃O₄S.H₂O 分子量: 367.42 PubChem CID: 21124775

GRADE & PURITY ≥98%

Synonyms

CCG-268254 | CEFRADINE MONOHYDRATE [WHO-DD] | s5296 | SCHEMBL956675 | AKOS025310716 | Cephradinemonohydrate | cefradine monohydrate | (6R,7R)-7-((R)-2-AMINO-2-(1,4-CYCLOHEXADIEN-1-YL)ACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Cefradine is a beta-lactam, first-generation cephalosporin antibiotic with bactericidal activity.

Specifications

同義語

CCG-268254 | CEFRADINE MONOHYDRATE [WHO-DD] | s5296 | SCHEMBL956675 | AKOS025310716 | Cephradinemonohydrate | cefradine monohydrate | (6R,7R)-7-((R)-2-AMINO-2-(1,4-CYCLOHEXADIEN-1-YL)ACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYL

仕様と純度

≥98%

生化学的・生理学的メカニズム

Cefradine is a beta-lactam, first-generation cephalosporin antibiotic with bactericidal activity.

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%

製品の性質

• ALogP: -2.484
• HBD数: 2
• 回転可能な結合: 4

名前と識別子

• パブケム・シド: 504768967
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504768967
• カノニカル・スマイル: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O.O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
• InChIKey: VHNPSPMQGXQSET-CYJZLJNKSA-N
• INCHI: 1S/C16H19N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
• 異性体SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O.O
• PubChem CID: 21124775
• 分子量: 367.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides 1,3-thiazines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Meta-thiazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Thioether - Hemithioaminal - Carboxylic acid derivative - Carboxylic acid - Dialkylthioether - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro Water: 4 mg/mL (10.88 mM); DMSO: Insoluble; Ethanol: -1 mg/mL
• DMSO（mg / mL） 最大溶解度: ＜1
• 水（mg / mL） 最大溶解度: 4
• 水（mM） 最大溶解度: 10.8867236405204
• 分子量: 367.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 367.12 Da
• Monoisotopic Mass: 367.12 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 697.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

XLogP3

参考文献

1. Xizhuang Yue, Xueyan Xu, Chuansheng Liu, Shuang Zhao.  (2021)  Simultaneous determination of cefotaxime and nimesulide using poly(L-cysteine) and graphene composite modified glassy carbon electrode.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2021.107058]

2. Yingnan Liu, Yaqing Xiao, Min Yu, Yuanyuan Cao, Yalan Zhang, Taotao Zhe, Hui Zhang, Li Wang.  (2020)  Antimonene Quantum Dots as an Emerging Fluorescent Nanoprobe for the pH-Mediated Dual-Channel Detection of Tetracyclines.  Small,  16  (42): (2003429).  [PMID:32996281] [10.1002/smll.202003429]