(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Basic Information

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CAS Number

153-61-7

Molecular Formula

C16H16N2O6S2

Molecular Weight

396.45 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

Basic Physical Properties

Melting Point

160-161 ºC

Boiling Point

757.2°C at 760 mmHg

Water Solubility

158 mg/L

Flash Point

411.8ºC

Refractive Index

1.6510 (estimate)

Specific Rotation

50° (c=1.03, in acetonitrile)

SMILES

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CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

InChI

InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

InChIKey

XIURVHNZVLADCM-IUODEOHRSA-N

LogP

0.5922999999999998

Topological Polar Surface Area

113.01 Å²

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

680

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

H332 Harmful if inhaled
Acute toxicity, inhalation

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

Synonyms & References

English

SPBio_000162
Averon-1
KBioSS_000550
DivK1c_000097
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Prestwick0_000719
SCHEMBL2990
CCG-268605
CEPHALOTHIN [GREEN BOOK]
SR-01000003118
HY-B1275A
3-(Acetoxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
Keflin
UNII-R72LW146E6
3-(Hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid acetate
Cefalotine [INN-French]
SMR000386987
D07635
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-
DTXCID202783
Z1741977144
Cephalotin
CEPHALOTHIN [VANDF]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7R)-
EN300-267043
CHEMBL617
Cemastin
7-(2'-thienylacetamido)cephalosporanic acid
Cefalotinum [INN-Latin]
Cefalotina [INN-Spanish]
3-Acetoxymethyl-7beta-(2-thienylacetamido)ceph-3-em-4-carboxylic acid

MDL Number

MFCD00242614

FAQ

What is (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 153-61-7)?

This compound, with the CAS number 153-61-7, is a complex organic molecule containing a bicyclic structure with thia and azabonding. It is characterized by its enol and amino functionalities, and its chemical formula is C14H16N2O5S2. The compound is known for its potential biological activity, making it a subject of interest in chemical research and pharmaceutical development.

What are the main uses of (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 153-61-7)?

This compound is primarily used in pharmaceutical research for its potential therapeutic applications. It may serve as a precursor or intermediate in the development of drugs targeting specific biological pathways, particularly those involving enzyme inhibition or receptor modulation. Its unique structure also makes it valuable in chemical synthesis and structural studies.

Is (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 153-61-7) safe?

Safety data for this compound is limited, but as with many organic chemicals, proper handling is essential. It should be treated with care, using appropriate personal protective equipment (PPE) such as gloves and goggles. Due to its potential reactivity, it is important to follow safety guidelines and regulatory standards when working with it in laboratory or industrial settings.

How should (6R,7R)-3-(Acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS: 153-61-7) be stored?

This compound should be stored in a cool, dry, and dark place to maintain its stability. It is recommended to keep it in a sealed container at a temperature below 25°C and away from moisture and light exposure. Proper storage conditions help prevent degradation and ensure the compound remains chemically stable for use in research or pharmaceutical applications.