sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

Basic Information

View in Editor

CAS Number

7081-44-9

Molecular Formula

C19H19ClN3NaO6S

Molecular Weight

475.9 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

180-200°C

Boiling Point

689℃

Water Solubility

Soluble in water

Flash Point

>110°(230°F)

Solubility

H2O: soluble50mg/mL

SMILES

View in Editor

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]

InChI

InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

InChIKey

KCUWTKOTPIUBRI-VICXVTCVSA-M

LogP

0.99210

Complexity

728

Safety Information

View Safety Information

GHS Hazard Pictograms

H303

Hazard Statement

H303 May be harmful if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

Staphobristol-250
CHEBI:34978
UNII-65LCB00B4Y
CLOXACILLIN SODIUM HYDRATE [JAN]
AKOS015962898
Cloxacillin sodium salt monohydrate, beta-lactamase-resistant antibiotic
Cloxacap
BRL-1621 sodium salt monohydrate
NS00093484
Cloxacillin sodium
AKOS015896310
642-78-4
Cloxacillin sodium, United States Pharmacopeia (USP) Reference Standard
CLOXACILLIN SODIUM SALT MONOHYDRATE [MI]
AS-60182
MFCD00150735
DTXSID60110018
HY-B0466
Cloxypen
P-25
Cloxacillin (sodium monohydrate)
1,3-DICHLORO-7-BROMOISOQUINOLINE
BRL-1621
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-
Methocillin-s
Orbenin sodium hydrate
CLOXACILLIN SODIUM [EP MONOGRAPH]
Cloxacillin (sodium)
sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
D02231
CLOXACILLIN SODIUM [WHO-IP]

MDL Number

MFCD00150735

Customs Code

2941109900

FAQ

What is sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9)?

Sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9) is a complex organic sodium salt containing a bicyclic heptane framework with thia and azaheteroatoms. Its structure includes a 2-chlorophenyl group, an oxazole ring, and carboxylate functionalities, making it a potential pharmaceutical intermediate. It is hygroscopic and typically appears as a solid with specific stereochemical configurations (2S,5R,6R).

What are the main uses of sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9)?

This compound is primarily used as a pharmaceutical intermediate in the development of drugs targeting metabolic disorders. It may also serve in research for studying enzyme inhibition and antibiotic synthesis. Due to its complex structure, it is employed in chemical synthesis to create derivatives with potential therapeutic applications. Industrial uses are limited, but it is valued in laboratory settings for its reactivity and structural versatility.

Is sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9) safe?

Sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9) is generally safe when handled properly, but it requires caution due to its potential to cause skin and eye irritation. Safety protocols include wearing protective gear and ensuring adequate ventilation. It is not classified as highly toxic, but its handling should comply with standard chemical safety guidelines to minimize risks.

How should sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate (CAS: 7081-44-9) be stored?

This compound should be stored in a cool, dry place (ideally below 25°C), in airtight containers to prevent moisture absorption. It is hygroscopic and sensitive to light, so storage in a dark, desiccated environment is recommended. Avoid exposure to heat and humidity to maintain stability. Keep in a well-ventilated area and label containers clearly for safe handling and long-term preservation.