(6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Basic Information

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CAS Number

53994-69-7

Molecular Formula

C7H7ClN2O3S

Molecular Weight

234.66 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

230°C (dec.)

Boiling Point

498.9°C at 760 mmHg

Density

1.81

Flash Point

255.5°C

Refractive Index

1.735

SMILES

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C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)Cl

InChI

InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1

InChIKey

OQSAFIZCBAZPMY-AWFVSMACSA-N

LogP

-0.23620000000000024

Topological Polar Surface Area

83.63 Å²

Hydrogen Bond Donor/Acceptor

3 / 5

Complexity

357

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-CHLORO-8-OXO-, (6R,7R)-
EC 258-907-4
53994-69-7
(6R-trans)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CEFACLOR IMPURITY B [EP IMPURITY]
AS-11699
BCP10736
AKOS016010169
SCHEMBL6238516
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-amino-3-chloro-8-oxo-, (6R,7R)-
(6R-TRANS)-7-AMINO-3-CHLORO-8-OXO-5-THIA-1- AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID
UNII-B9T49E55O2
7-Amino-3-Chloro Cephalosporanic Acid(7-ACCA )
D70579
OQSAFIZCBAZPMY-AWFVSMACSA-N
MFCD09039101
DTXSID501128595
B9T49E55O2
(6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid
HY-131124
3-Chloro-7-amino-3-cephem-4-carboxylic Acid
7.BETA.-AMINO-3-CHLORO-3-CEPHEM-4-CARBOXYLIC ACID
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CS-0128939
7-Amino-3-chlorocephalosporanic Acid
7-Amino-3-Chloro Cephalosporanic Acid
Q27274555
7-AMINO-3-CHLORO-3-CEPHEM-4-CARBOXYLIC ACID
EINECS 258-907-4
WLZ3836

MDL Number

MFCD09039101

Customs Code

2934996000

FAQ

What is (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 53994-69-7)?

The compound (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, with CAS number 53994-69-7, is a complex organic molecule containing an ammonium group, a chlorine atom, and a carboxylate group. It features a bicyclic structure with sulfur and nitrogen atoms, making it relevant in medicinal chemistry and drug development. Its molecular formula is C7H12ClN2O3S.

What are the main uses of (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 53994-69-7)?

This compound is primarily used in pharmaceutical research for its potential as a drug candidate, particularly in the development of antibiotics and antifungal agents. It may also find applications in organic synthesis and as an intermediate in the production of various chemical compounds. Its unique structure makes it a subject of interest in medicinal and biochemical studies.

Is (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 53994-69-7) safe?

Safety of (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 53994-69-7) depends on its handling and application. While it is generally considered safe in controlled research settings, proper protective measures such as gloves and ventilation are recommended. Limited toxicity data is available, so adherence to standard chemical safety protocols is advised.

How should (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CAS: 53994-69-7) be stored?

This compound should be stored in a cool, dry, and dark place, ideally at 2-8°C, in airtight containers to prevent moisture exposure. It is sensitive to light and humidity, so proper storage conditions are essential to maintain its stability and integrity. Always store away from incompatible substances and ensure good ventilation.