Cefcapene - Moligand™ , CAS No.135889-00-8

CAS: 135889-00-8 Cat. No.: C346915 分子式: C₁₇H₁₉N₅O₆S₂ 分子量: 453.49

GRADE & PURITY Moligand™

Synonyms

Cefcapene | cefcapenum | Flomox (cefcapene pivoxil) | UNII-4D5D3422MW | (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Cefcapene (INN) | AKOS015915643 |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Cefcapene | cefcapenum | Flomox (cefcapene pivoxil) | UNII-4D5D3422MW | (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Cefcapene (INN) | AKOS015915643 |

仕様と純度

Moligand™

保管条件

Room temperature

入荷

Normal

等級

Moligand™

名前と識別子

• カノニカル・スマイル: CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: HJJRIJDTIPFROI-NVKITGPLSA-N
• INCHI: 1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
• 異性体SMILES: CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
• 分子量: 453.49
• Reaxy-Rn: 37816247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37816247&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephalosporin 3'-carbamates

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-carbamates
• Alternative Parents: N-acyl-alpha amino acids and derivatives 2,4-disubstituted thiazoles N-acyl amines 2-amino-1,3-thiazoles 1,3-thiazines Carbamate esters Heteroaromatic compounds Tertiary carboxylic acid amides Organic carbonic acids and derivatives Azetidines Amino acids Secondary carboxylic acid amides Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-carbamate - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - N-acyl-amine - 1,3-thiazol-2-amine - Tertiary carboxylic acid amide - Thiazole - Carbamic acid ester - Azole - Heteroaromatic compound - Amino acid - Carbonic acid derivative - Carboxamide group - Azetidine - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hemithioaminal - Thioether - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.
• 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

関連ターゲット（非人間）

Haemophilus influenzae (8812 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 453.500 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 453.078 Da
• Monoisotopic Mass: 453.078 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 831.000
• 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: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 135889-00-8, the molecular formula is C17H19N5O6S2, and the molecular weight is 453.49 g/mol. InChIKey HJJRIJDTIPFROI-NVKITGPLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.