Amoxicillin piperazine-2,5-dione - ≥98% , CAS No.94659-47-9

CAS: 94659-47-9 Cat. No.: A1305844 Molecular Weight: 365.4 EC Number: 641-834-0 PubChem CID: 46780379

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(NC(S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C
• IUPAC Name: 2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• InChIKey: IIZCCQJEPBWGJU-UHFFFAOYSA-N
• INCHI: 1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)
• Isomeric SMILES: CC1(C(NC(S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C
• PubChem CID: 46780379
• Molecular Weight: 365.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acids and derivatives 2,5-dioxopiperazines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Thiazolidines Secondary carboxylic acid amides Amino acids Lactams Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Dialkylamines Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Thiazolidine - Amino acid or derivatives - Carboxamide group - Amino acid - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Secondary amine - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 365.400 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 365.105 Da
• Monoisotopic Mass: 365.105 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 576.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1