Cefozopran hydrochloride - 10mM in DMSO , CAS No.113981-44-5

CAS: 113981-44-5 Cat. No.: C420701 Summenformel: C₁₉H₁₈ClN₉O₅S₂ Molekulargewicht: 552

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL9286286 | AKOS037648568 | Cefozopran (hydrochloride) | (-)-1-(((6R,7R)-7-(2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)GLYOXYLAMIDO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1H-IMIDAZO(1,2-B)PYRIDAZIN-4-IUM HYDROXIDE INNER SALT, 7(SUP 2)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

Cefozopran Hydrochloride is the hydrochloride salt form of cefozopran, a semi-synthetic, broad-spectrum, fourth-generation cephalosporin with antibacterial activity.

Specifications

Synonyme

SCHEMBL9286286 | AKOS037648568 | Cefozopran (hydrochloride) | (-)-1-(((6R,7R)-7-(2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)GLYOXYLAMIDO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1H-IMIDAZO(1,2-B)PYRIDAZIN-4-IUM HYDROXIDE INNER SALT, 7(SUP 2)

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Produkteigenschaften

ALogP

-1.752

hba_count

7

HBD-Zahl

2

Rotationsfähige Bindung

7

Namen und Kennungen

Pubchem Sid

528773810

Kanonisches Lächeln

CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl

IUPAC Name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

InChIKey

NTJHUKMPVIFDNY-XFDPNJHTSA-N

INCHI

1S/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1

Isomere SMILES

CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl

Molekulargewicht

552

Reaxy-Rn

20563506

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20563506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Lactams
      • Subclass Beta lactams
        • Ebene5 Cephems
          • Ebene6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives 1,3-thiazines Pyridazines and derivatives N-substituted imidazoles Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Primary amines Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic chloride salts
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - N-substituted imidazole - Pyridazine - Heteroaromatic compound - Azole - Imidazole - Thiadiazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Thioether - Carboxylic acid - Hemithioaminal - Carboxylic acid derivative - Dialkylthioether - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic salt - Carbonyl group - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 100
• DMSO (mM) Maximale Löslichkeit: 181.163844363446
• Wasser (mg/ml) Maximale Löslichkeit: -1
• Wasser (mM) Maximale Löslichkeit: -1.81163844363446
• Molekulargewicht: 552.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 551.056 Da
• Monoisotopic Mass: 551.056 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 959.000
• 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: 2

XLogP3