Diphenylmethyl 7β-Amino-3-cephem-4-carboxylate - ≥96% , CAS No.36923-21-4

CAS: 36923-21-4 Cat. No.: D350273 Molecular Weight: 366.44 EC Number: 813-561-9

GRADE & PURITY ≥96%

Synonyms

7-AICA;(6R,7R)-Benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | AKOS015895935 | benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | DIPHENYLMETHYL 7-AMINO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CAR

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-AICA;(6R, 7R)-Benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | AKOS015895935 | benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | DIPHENYLMETHYL 7-AMINO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CAR

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504767370
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767370
• Canonical Smiles: C1C=C(N2C(S1)C(C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: NYYBPASOTOAXQW-UHFFFAOYSA-N
• INCHI: 1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2
• Isomeric SMILES: C1C=C(N2C(S1)C(C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
• Molecular Weight: 366.44
• Reaxy-Rn: 572808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=572808&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzyloxycarbonyls Alpha amino acids and derivatives Cephems 1,3-thiazines Tertiary carboxylic acid amides Enoate esters Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Cephem - Meta-thiazine - Beta-lactam - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 366.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 366.104 Da
• Monoisotopic Mass: 366.104 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1