7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester, HCl - ≥95% , CAS No.113479-65-5

CAS: 113479-65-5 Cat. No.: A179540 Molecular Weight: 405.3 EC Number: 601-254-0 PubChem CID: 14032024

GRADE & PURITY ≥95%

Synonyms

4-Methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hydrochloride (1:1) | 4-methoxybenzyl 7beta-amino-3-chloromethyl-3-cephem-4-carboxylate hydrochloride | 7-Amino-3-chloromethyl-3-cephem-4-carboxylic a

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Methoxybenzyl (6R, 7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hydrochloride (1:1) | 4-methoxybenzyl 7beta-amino-3-chloromethyl-3-cephem-4-carboxylate hydrochloride | 7-Amino-3-chloromethyl-3-cephem-4-carboxylic a

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3N)CCl.Cl
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• InChIKey: LYIIGHOYDRRHAJ-XRZFDKQNSA-N
• INCHI: 1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1
• Isomeric SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl.Cl
• PubChem CID: 14032024
• Molecular Weight: 405.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Cephems Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers 1,3-thiazines Tertiary carboxylic acid amides Enoate esters Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Monoalkylamines Alkyl chlorides Organochlorides Carbonyl compounds Hydrochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Cephem - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Meta-thiazine - Beta-lactam - Tertiary carboxylic acid amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Azetidine - Carboxamide group - Lactam - Carboxylic acid ester - Thioether - Dialkylthioether - Hemithioaminal - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organic oxygen compound - Hydrochloride - Primary aliphatic amine - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxide - Primary amine - Alkyl chloride - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 405.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 404.036 Da
• Monoisotopic Mass: 404.036 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3