pivmecillinam - Moligand™ , CAS No.32886-97-8

CAS: 32886-97-8 Cat. No.: P612851 Summenformel: C₂₁H₃₃N₃O₅S Molekulargewicht: 439.57 PubChem CID: 115163

GRADE & PURITY Moligand™

Synonyms

PIVMECILLINAM [WHO-DD] | A918810 | NCGC00179344-07 | 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | (2S,6R)-pivaloyloxymethyl 6-((E)-azepan-1-ylmethyleneamino)

Storage

Room temperature

Specifications

Synonyme

PIVMECILLINAM [WHO-DD] | A918810 | NCGC00179344-07 | 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | (2S,6R)-pivaloyloxymethyl 6-((E)-azepan-1-ylmethyleneamino)

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

• Kanonisches Lächeln: CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: NPGNOVNWUSPMDP-HLLBOEOZSA-N
• INCHI: 1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1
• Isomere SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
• WGK Deutschland: 3
• RTECS: XI0185000
• PubChem CID: 115163
• Molekulargewicht: 439.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Penams Acylals Azepanes Dicarboxylic acids and derivatives Thiazolidines Tertiary carboxylic acid amides Azetidines Formamidines Dialkylthioethers Carboximidamides Carboxamidines Acetals Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Thiohemiaminal derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Penam - Azepane - Acylal - Dicarboxylic acid or derivatives - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Carboxylic acid ester - Lactam - Acetal - Amidine - Formamidine - Carboxylic acid amidine - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hemithioaminal - Thioether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: penicillanic acid ester - penicillin

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

• Molekulargewicht: 439.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 439.214 Da
• Monoisotopic Mass: 439.214 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

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.

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

The CAS Number is 32886-97-8, the molecular formula is C21H33N3O5S, and the molecular weight is 439.57 g/mol. InChIKey NPGNOVNWUSPMDP-HLLBOEOZSA-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.