Cefprozil hydrate - ≥90%(dry basis) , Bacterial penicillin-binding protein inhibitor, CAS No.121123-17-9, Bacterial penicillin-binding protein inhibitor

CAS: 121123-17-9 Cat. No.: C302631 분자식: C₁₈H₂₁N₃O₆S 분자량: 407.45 EC 번호: 685-390-6 PubChem CID: 6436628

GRADE & PURITY ≥90%(dry basis)

Synonyms

5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1-PROPENYL)-, MONOHYDRATE, (6R-(3(E),6.ALPHA.,7.BETA.(R*)))- | J-004449 | Cefprozil (E)-Isomer (50 mg) | DTXSID5047669 | 4W0459ZA4V | 5-Thia-1-azabicyc

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1-PROPENYL)-, MONOHYDRATE, (6R-(3(E),6.ALPHA.,7.BETA.(R*)))- | J-004449 | Cefprozil (E)-Isomer (50 mg) | DTXSID5047669 | 4W0459ZA4V | 5-Thia-1-azabicyc

사양 및 순도

≥90%(dry basis)

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Bacterial penicillin-binding protein inhibitor

순수함

≥90%(dry basis)

이름과 식별자

• 정식 스마일: CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
• InChIKey: ALYUMNAHLSSTOU-CIRGZYLNSA-N
• INCHI: 1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1
• 이성체 SMILES: C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O
• PubChem CID: 6436628
• 분자량: 407.45

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 Alpha amino acid amides Phenylacetamides 1-hydroxy-2-unsubstituted benzenoids Aralkylamines 1,3-thiazines Tertiary carboxylic acid amides Azetidines Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Meta-thiazine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Azetidine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Dialkylthioether - Monocarboxylic acid or derivatives - Carboxylic acid - Hemithioaminal - Thioether - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - 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

• 발화점(°C): 439.485℃
• 끓는점(°C): 803.077℃ at 760 mmHg
• 분자량: 407.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 407.115 Da
• Monoisotopic Mass: 407.115 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 699.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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