4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Basic Information

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CAS Number

104146-10-3

Molecular Formula

C24H23ClN2O5S

Molecular Weight

486.98 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

163-169°C

Boiling Point

756.6 °C at 760 mmHg

Density

1.41

Flash Point

411.4 °C

Refractive Index

1.657

Specific Rotation

-44° (c=1%, CDCl3)

SMILES

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COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl

InChI

InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1

InChIKey

KFCMZNUGNLCSJQ-NFBKMPQASA-N

LogP

2.873900000000001

Topological Polar Surface Area

84.93999999999998 Å²

Hydrogen Bond Donor/Acceptor

1 / 7

Complexity

777

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Sensitiveness

thermally sensitive

Synonyms & References

English

CHEMBL385813
T517UKN60D
7beta-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester
Q27289677
7-Phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid-p-methoxybenzyl ester
AS-15035
UNII-T517UKN60D
3-Chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylic Acid 4-Methoxybenzyl Ester
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-,(4-methoxyphenyl)methyl ester, (6R,7R)-
AKOS024258507
4-Methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate
4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
C24H23ClN2O5S
Z1741974898
4-Methoxybenzyl3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate
104146-10-3
NS00006630
AKOS015919832
(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
7-Phenylacetamido-3-chloromethylcephem-4-carbonic acid p-methoxybenzyl ester
GCLE:Intermediate for Cephalosporin
M2411
AMY233
(6R,7R)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4-METHOXYBENZYL (6R,7R)-3-(CHLOROMETHYL)-8-OXO-7-((PHENYLACETYL)AMINO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE
SCHEMBL6281688
(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
p-methoxybenzyl 7beta-phenylacetamido-3-chloromethyl-3-cephem-4carboxylate
DTXSID101009945
EN300-7384329
5-Thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl ester, (6R-trans)-

MDL Number

MFCD00191253

Customs Code

2934999090

FAQ

What is 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 104146-10-3)?

4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 104146-10-3) is a complex organic compound containing a benzyl group, a chloromethyl moiety, and a bicyclic ring system. It is characterized by its molecular structure, which includes a thia-azabicyclo[4.2.0]octane core with functional groups such as amino, carboxylate, and methoxy. This compound is known for its pharmaceutical relevance and is often used in drug development due to its potential biological activity.

What are the main uses of 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 104146-10-3)?

This compound is primarily used in pharmaceutical research as a building block for the synthesis of bioactive molecules. It may serve as an intermediate in the development of drugs targeting specific biological pathways. Additionally, it is used in organic chemistry for its structural versatility and in the study of chemical reactivity and functional group interactions.

Is 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 104146-10-3) safe?

The safety of 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate depends on its handling and application. As a chemical intermediate, it may require caution due to potential reactivity. Proper protective equipment, such as gloves and goggles, should be used when handling. Always follow safety guidelines and regulations for chemical handling and disposal.

How should 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 104146-10-3) be stored?

This compound should be stored in a cool, dry, and well-ventilated area, away from moisture and light. It is recommended to keep it in a sealed container, preferably made of glass or high-density polyethylene, to maintain stability. Storage temperature should be below 25°C, and it should be kept in a safe location to prevent accidental exposure or contamination.