Ceftibuten dihydrate - ≥98% , CAS No.118081-34-8

CAS: 118081-34-8 Cat. No.: C413044 분자식: C₁₅H₁₈N₄O₈S₂ 분자량: 446.46 EC 번호: 690-755-8

GRADE & PURITY ≥98%

Synonyms

(+)-(6R,7R)-7-[2-(2-Amino-1,3-thiazol-4-yl)-4-carboxy-2-butenamide]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate | CEFTIBUTEN DIHYDRATE [ORANGE BOOK] | (6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-8-ox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Ceftibuten Dihydrate is the dihydrate form of ceftibuten, a semisynthetic, beta-lactamase-stable, third-generation cephalosporin with antibacterial activity.

Specifications

동의어

(+)-(6R,7R)-7-[2-(2-Amino-1,3-thiazol-4-yl)-4-carboxy-2-butenamide]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate | CEFTIBUTEN DIHYDRATE [ORANGE BOOK] | (6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-8-ox

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Ceftibuten Dihydrate is the dihydrate form of ceftibuten, a semisynthetic, beta-lactamase-stable, third-generation cephalosporin with antibacterial activity.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

488195255

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195255

정식 스마일

C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O.O.O

IUPAC Name

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate

InChIKey

SSWTVBYDDFPFAF-DKOGRLLHSA-N

INCHI

1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1

이성체 SMILES

C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O

대체 CAS

118081-37-1

분자량

446.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives 2,4-disubstituted thiazoles 1,3-thiazines 2-amino-1,3-thiazoles Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Carbonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - N-acyl-amine - Dicarboxylic acid or derivatives - 1,3-thiazol-2-amine - Azole - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Azetidine - Carboxamide group - Carboxylic acid derivative - Thioether - Hemithioaminal - Dialkylthioether - Azacycle - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: 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: hydrate

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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 90 mg/mL (201.58 mM); Ethanol: -1 mg/mL
• 분자량: 446.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 446.057 Da
• Monoisotopic Mass: 446.057 Da
• Topological Polar Surface Area: 218.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3