Amoxicillin Ttrihydrate - ≥98% , CAS No.61336-70-7

CAS: 61336-70-7 Cat. No.: A140484 Molecular Weight: 419.45 EC Number: 612-127-4

GRADE & PURITY ≥98%

Synonyms

(2S,5R,6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate | 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate | alpha-Amino

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S, 5R, 6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate | 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2, 2-dimethylpenam-3alpha-carboxylic acid trihydrate | alpha-Amino

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183617
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183617
• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate
• InChIKey: MQXQVCLAUDMCEF-CWLIKTDRSA-N
• INCHI: 1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O
• Molecular Weight: 419.45
• Reaxy-Rn: 5693853
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5693853&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Penams
          • Level6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Thiazolidines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Thiazolidine - Tertiary carboxylic acid amide - Azetidine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Primary aliphatic amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• External Descriptors: hydrate

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

• Solubility: Soluble in water at 3.4mg/ml.
• Sensitivity: Moisture sensitive.
• Specific Rotation[α]: +290 to +315 deg(C=0.1, H2O)(calcd.on anh.substance)
• Molecular Weight: 419.500 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 419.136 Da
• Monoisotopic Mass: 419.136 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 4

XLogP3

References

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