Cefozopran hydrochloride - ≥95% , CAS No.113981-44-5

CAS: 113981-44-5 Cat. No.: C413303 분자식: C₁₉H₁₈ClN₉O₅S₂ 분자량: 552

GRADE & PURITY ≥95%

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 -20°C

Shipped In

Ice chest + Ice pads

개요

Information

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

Specifications

동의어

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)

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥95%

제품 특성

ALogP

-1.752

hba_count

7

HBD 수

2

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

528773811

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528773811

정식 스마일

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

이성체 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

분자량

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
    • 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 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
• 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: 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

화학 및 물리적 특성

• 용해성: Water : ≥ 52 mg/mL (94.20 mM)
• 감도: moisture sensitive
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 181.163844363446
• 물(mg/mL) 최대 용해도: -1
• 물(mM) 최대 용해도: -1.81163844363446
• 분자량: 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