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

Basic Information

View in Editor

CAS Number

69-57-8

Molecular Formula

C16H17N2NaO4S

Molecular Weight

356.4 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

Basic Physical Properties

Melting Point

227°C

Boiling Point

663.3°C at 760 mmHg

Density

1.41

Water Solubility

5-10 g/100 mL at 25 ºC

Flash Point

No data available

Solubility

H2O: 100 mg/mL Solutions should be filter sterilized and stored at 2-8°C for 1 week or at -20°C for extended periods. Solutions are stable at 37°C for 3 days.

Refractive Index

300 ° (C=2, H2O)

Vapor Pressure

No data available

Specific Rotation

D24.8 +301° (c = 2.0 in water)

SMILES

View in Editor

CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[Na+]

InChI

InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1

InChIKey

FCPVYOBCFFNJFS-LQDWTQKMSA-M

LogP

-0.14510

Complexity

536

Safety Information

View Safety Information

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

Stability

Stability Stable, but incompatible with a wide variety of materials, including acids, oxidizing agents, heavy metals, alcohols, glycerol, thiomersal, many surface-active agents, alkalies, peroxides, reducing agents, lanolin, glycol, sugars, amines, iodine, iodides, thiols. Hygroscopic.

Synonyms & References

English

69-57-8
C16H18N2O4S.Na
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)- (2S-(2alpha,5alpha,6beta))-, monosodium salt
P-1200
BENZYLPENICILLIN SODIUM [WHO-DD]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-(2S,5R,6R)-, monosodium salt
PENICILLINUM [HPUS]
Penicillin
Sodium penicillin II
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2alpha,5alpha,6beta)]-, monosodium salt
HMS1571G18
BENZYLPENICILLIN SODIUM SALT
Crystapen
P1770
PENICILLIN G SODIUM [USP-RS]
UNII-YS5LY7JF4N
Penicillin G sodium [USP]
4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((PHENYLACETYL)AMINO)-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-, MONOSODIUM SALT
Sodium penicillin
Penicillinum
CCG-221078
Benzylpenicillin sodium, European Pharmacopoeia (EP) Reference Standard
Penicillin G sodium salt, cell culture grade
PENICILLIN G, SODIUM SALT (ALSO SEE: 1538-09-6 BENZATHINE PEN. G)
C16H17N2O4S.Na
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, monosodium salt
CS-T-38837
Sodium benzylpenicillin
Penicillin G sodium (TN)
Q27122736
OK 431

MDL Number

MFCD00069666

Customs Code

2941109900

FAQ

What is Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8)?

Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) is a synthetic chemical compound with the formula C17H20N2O5SNa. It is a sodium salt of a complex bicyclic structure containing a thia-4-azabicyclo[3.2.0]heptane ring. This compound is known for its pharmacological activity and is often used in medicinal chemistry research.

What are the main uses of Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8)?

Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) is primarily used in pharmaceutical research as a key intermediate in the synthesis of antibiotics and other therapeutic agents. It also finds applications in organic chemistry for structural studies and in drug development processes.

Is Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) safe?

Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) is generally considered safe when handled properly in controlled laboratory settings. However, it should be used with appropriate protective measures, such as gloves and safety goggles, due to potential irritation. Safety data sheets (SDS) should be consulted for detailed handling guidelines.

How should Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) be stored?

Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS: 69-57-8) should be stored in a cool, dry, and dark place, away from moisture and light. It is recommended to keep it in a sealed container, preferably under an inert atmosphere, to maintain stability and prevent degradation.