Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Basic Information

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CAS Number

4800-94-6

Molecular Formula

C17H16N2Na2O6S

Molecular Weight

422.4 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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

>200°C

Boiling Point

738℃

Density

1.0490

Water Solubility

Soluble in water.

Flash Point

400℃

Solubility

H2O: 50 mg/mL

Vapor Pressure

No data available

SMILES

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CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

InChI

InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1

InChIKey

RTYJTGSCYUUYAL-YCAHSCEMSA-L

LogP

-1.85410

Complexity

634

Safety Information

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GHS Hazard Pictograms

H317

H334

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

Toxicity

LD50 i.p. in rats: >2000 mg/kg (Goldenthal)

Synonyms & References

English

Carbenicillin disodium (USAN:USP)
NCGC00022579-05
F14953
Carbenicillin Disodium (90%)
Pyocianil
AKOS016001461
Carbenicillin disodium (USP)
alpha-Carboxybenzylpenicillin disodium salt
Carbenicillin disodium salt
CHEMBL606260
HMS502E17
Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenyl-, disodium salt
Carbenicillin (disodium)
D02190
Carbenicillin disodium
CHEBI:34609
Carboxybenzylpenicillin sodium
CCG-38928
DTXCID4025820
carbenicillin sodium
Prestwick_29
4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((CARBOXYPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO, DISODIUM SALT, (2S-(2alpha,5alpha,6beta))
DTXSID6045820
Pyoclox
CP-15-639-2
NCGC00094607-01
4800-94-6
Geopen
SW220220-1
CARBENICILLIN DISODIUM [ORANGE BOOK]
MFCD00077683

MDL Number

MFCD00077683

Customs Code

29411000

FAQ

What is Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 4800-94-6)?

Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 4800-94-6) is a complex organic compound containing a bicyclic framework with nitrogen and sulfur atoms. Its chemical formula is C17H21NNaO6S, and it exhibits solubility in polar solvents. The compound is characterized by its carboxylate groups and potential use in pharmaceutical synthesis.

What are the main uses of Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 4800-94-6)?

This compound is primarily used in pharmaceutical research as an intermediate for developing antibiotics and anti-inflammatory drugs. It also serves in chemical synthesis for creating complex molecules and in industrial applications requiring specialized functional groups. Its unique structure makes it valuable for drug design and molecular studies.

Is Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 4800-94-6) safe?

Safety of this compound depends on handling conditions. While it is generally considered less toxic than its free acid form, direct contact may cause irritation. Proper protective measures, such as gloves and ventilation, are recommended. Adherence to safety standards like OSHA guidelines ensures safe use in controlled environments.

How should Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 4800-94-6) be stored?

Store this compound in a cool, dry place (2-8°C), away from light and moisture. Use a sealed container to maintain stability and prevent degradation. Avoid exposure to incompatible substances and ensure proper ventilation. Maintain humidity levels below 60% to preserve its chemical integrity.