Benzathine penicilline G tetrahydrate - ≥98% , CAS No.41372-02-5

CAS: 41372-02-5 Cat. No.: B573478 Molecular Weight: 981.18 EC Number: 804-898-2 PubChem CID: 656811

GRADE & PURITY ≥98%

Synonyms

PENICILLIN G BENZATHINE (USP-RS) | BENZATHINE BENZYLPENICILLIN (MART.) | PENICILLIN G BENZATHINE [USP-RS] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with N,N'-bis(phenylmethyl)-1,2

Storage

Room temperature

Shipped In

Normal

Overview

It is odorless and tasteless. Slightly soluble in water and benzene, slightly soluble in acetone, chloroform and ethanol, and soluble in methanol and formamide.

Specifications

Synonyms

PENICILLIN G BENZATHINE (USP-RS) | BENZATHINE BENZYLPENICILLIN (MART.) | PENICILLIN G BENZATHINE [USP-RS] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3, 3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S, 5R, 6R)-, compd. with N, N'-bis(phenylmethyl)-1, 2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.O.O.O.O
• IUPAC Name: N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;tetrahydrate
• InChIKey: WIDKTXGNSOORHA-CJHXQPGBSA-N
• INCHI: 1S/2C16H18N2O4S.C16H20N2.4H2O/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;;;;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;4*1H2/t2*11-,12+,14-;;;;;/m11...../s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.O.O.O.O
• Alternate CAS: 1538-09-6
• PubChem CID: 656811
• Molecular Weight: 981.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives Phenylacetamides Benzylamines Phenylmethylamines Aralkylamines Tertiary carboxylic acid amides Thiazolidines Azetidines Secondary carboxylic acid amides Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Phenylacetamide - Phenylmethylamine - Penam - Benzylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Thiazolidine - Beta-lactam - Lactam - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Azacycle - Carboxylic acid - Secondary aliphatic amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

• Melt Point(°C): 123-124°C
• Molecular Weight: 981.200 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 15
• Exact Mass: 980.402 Da
• Monoisotopic Mass: 980.402 Da
• Topological Polar Surface Area: 252.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 701.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 7

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