(6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Base Information

• Chemical Name: (6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
• CAS No.: 61607-66-7
• Molecular Formula: C13H19N7O3S2
• Molecular Weight: 385.471
• European Community (EC) Number: 262-867-3
• DSSTox Substance ID: DTXSID60210623
• Nikkaji Number: J279.674K
• Wikidata: Q83085379
• Mol file: 61607-66-7.mol

Synonyms:61607-66-7;EINECS 262-867-3;(6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid;(6R,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R-TRANS)-7-AMINO-3-[[[1-[2-(DIMETHYLAMINO)ETHYL]-1H-TETRAZOL-5-YL]THIO]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID;SCHEMBL6153324;DTXSID60210623;C13H19N7O3S2;C13-H19-N7-O3-S2;(6R,6beta)-7alpha-Amino-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R-trans)-7-amino-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-e

Chemical Property of (6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.49E-20mmHg at 25°C
• Melting Point: >109°C (dec.)
• Boiling Point: 686.6°Cat760mmHg
• Flash Point: 369.1°C
• PSA: 181.07000
• Density: 1.76g/cm³
• LogP: -0.45390
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Water (Slightly)
• XLogP3: -3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 385.09907984
• Heavy Atom Count: 25
• Complexity: 588

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)N)SC2)C(=O)O
• Isomeric SMILES: CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
• Uses: (6R,7R)-7-Amino-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid is an impurity of Cefotiam Dihydrochloride (C243005), a cephalosporin antibiotic.

Technology Process of (6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

There total 4 articles about (6R-trans)-7-Amino-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1-[2-(dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione (61607-68-9) + 7-Aminocephalosporanic acid (957-68-6) → (6R,7R)-7-amino-3-[((1-(2-(methylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl]-8-oxo-5-thia-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (61607-66-7)

Guidance literature:

With acetonitrile boron trifluoride complex; In acetonitrile; at 0 - 30 ℃; for 2h;

Reference yield:

(6R)-7t-((R)-5-carboxy-5-phthalimido-pentanoylamino)-3-hydroxymethyl-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; bis-triethylamine salt (61607-10-1,72680-15-0,112266-33-8) → (6R,7R)-7-amino-3-[((1-(2-(methylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl]-8-oxo-5-thia-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (61607-66-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N

With triethylamine;

DOI:10.1248/cpb.27.696

Reference yield:

1-[2-(dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione (61607-68-9) + (6R)-3-acetoacetyloxymethyl-7t-((R)-5-carboxy-5-phthalimido-pentanoylamino)-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (61607-11-2) → (6R,7R)-7-amino-3-[((1-(2-(methylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl]-8-oxo-5-thia-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (61607-66-7)

Guidance literature:

Multistep reaction;

DOI:10.1248/cpb.27.696

upstream raw materials:

1-[2-(dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione

(6R)-3-acetoacetyloxymethyl-7t-((R)-5-carboxy-5-phthalimido-pentanoylamino)-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7t-((R)-5-carboxy-5-phthalimido-pentanoylamino)-3-hydroxymethyl-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; bis-triethylamine salt

7-Aminocephalosporanic acid

Downstream raw materials:

C₂₅H₂₈N₈O₃S₂

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