Cefotiam Hexetil Hydrochloride - 10mM in DMSO , CAS No.95789-30-3

CAS: 95789-30-3 Cat. No.: C427128 Peso molecular: 768.76 Número EC: 680-797-5 PubChem CID: 175647

GRADE & PURITY 10mM in DMSO

Synonyms

cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride | 5-23-01-00042 (Beilstein Handbook Reference) | 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-y

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Cefotiam Hexetil Hydrochloride is the hydrochloride salt of cefotiam hexetil. Cefotiam is a semi-synthetic, beta-lactam cephalosporin antibiotic with antibacterial activity.

Specifications

Sinónimos

cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride | 5-23-01-00042 (Beilstein Handbook Reference) | 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-y

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• InChIKey: FFSANQNELHESQJ-LWBICVDYSA-N
• INCHI: 1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1
• Isómeros SMILES: CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl
• PubChem CID: 175647
• Peso molecular: 768.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alkylarylthioethers 2,4-disubstituted thiazoles Carbonic acid diesters 2-amino-1,3-thiazoles 1,3-thiazines Enoate esters Heteroaromatic compounds Tetrazoles Tertiary carboxylic acid amides Trialkylamines Azetidines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Acetals Thiohemiaminal derivatives Azacyclic compounds Dialkylthioethers Sulfenyl compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Meta-thiazine - Carbonic acid diester - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrazole - Thiazole - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid ester - Carbonic acid derivative - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Hemithioaminal - Thioether - Sulfenyl compound - Dialkylthioether - Acetal - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organopnictogen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary amine - Organic nitrogen compound - Amine - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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: hydrochloride

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

Propiedades químicas y físicas

• Peso molecular: 768.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 16
• Exact Mass: 767.151 Da
• Monoisotopic Mass: 767.151 Da
• Topological Polar Surface Area: 276.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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