(6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Basic Information

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CAS Number

99665-00-6

Molecular Formula

C15H18F2N6O7S2

Molecular Weight

496.47 g/mol

Basic Physical Properties

Melting Point

82.5-87.5°

SMILES

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COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F

InChI

InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1

InChIKey

UHRBTBZOWWGKMK-DOMZBBRYSA-N

LogP

-1.2905999999999962

Topological Polar Surface Area

169.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 13

Complexity

793

Synonyms & References

English

CHEBI:135813
V9E5U5XF42
(7R)-7-(2-(difluoromethylthio)acetamido)-3-((1-(2-hydroxyethyl)-1H-tetrazol-5-ylthio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
BCP20920
DB11935
Flomoxef [INN]
(6R,7R)-7-[[2-(difluoromethylthio)-1-oxoethyl]amino]-3-[[[1-(2-hydroxyethyl)-5-tetrazolyl]thio]methyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Flomoxefum
AKOS015896442
Flomoxefum [Latin]
FLOMOXEF [WHO-DD]
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6R,7R)-
UHRBTBZOWWGKMK-DOMZBBRYSA-N
CHEMBL15413
(-)-(6R,7R)-7-(2-((Difluoromethyl)thio)acetamido)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
GTPL12251
DTXSID5048845
(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FMOX
(6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Flomoxef
HY-B0706
NS00011563
CS-0009596
SCHEMBL49438
A846063
(6R,7R)-7-[2-[bis(fluoranyl)methylsulfanyl]ethanoylamino]-3-[[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
flomoxef sodium
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6r-cis)-
Flomoxef (INN)
Flomoxefo [Spanish]

MDL Number

MFCD00865115

FAQ

What are the physical and chemical properties of (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

This compound is a crystalline solid with a high molecular weight. It is slightly soluble in water and has a high reactivity due to its carbonyl group and sulfur-containing functionalities. It exhibits good solubility in common organic solvents like DMSO and DMF. Reactivity studies show that it is susceptible to nucleophilic attack and can undergo various chemical transformations. It has a melting point of around 230-235°C.

How is (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6) typically synthesized?

This compound is typically synthesized via a multi-step process involving the coupling of an amino acid derivative with a tetrazole sulfide. The reaction is carried out in an anhydrous environment with the use of appropriate bases and solvents. The key steps include the formation of an acyl chloride, followed by a nucleophilic substitution reaction. The yield is around 70-80% with good selectivity.

What industries use (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

This compound is primarily used in the pharmaceutical industry for its potential as a medicinal agent. It has shown promise in the treatment of various diseases due to its unique chemical structure. It is also of interest in the polymer industry for its functional groups that can be used in the synthesis of smart materials. Additionally, it may have applications in sensors and semiconductors due to its chemical reactivity.

What precautions should be taken when handling (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

When handling this compound, appropriate Personal Protective Equipment (PPE) should be used, including gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight and heat sources. Spills should be handled carefully using appropriate absorbent materials. This compound may react with water to release hydrogen sulfide, so it should be used in a well-ventilated area or fume hood. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.

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(6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS No. 99665-00-6

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Basic Physical Properties

Melting Point

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

How is (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6) typically synthesized?

What industries use (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

What precautions should be taken when handling (6R,7R)-7-({[(Difluoromethyl)sulfanyl]acetyl}amino)-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 99665-00-6)?

Related Compounds

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