(2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

Basic Information

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CAS Number

7177-48-2

Molecular Formula

C16H25N3O7S

Molecular Weight

403.46 g/mol

Basic Physical Properties

Physical State

Powder

Melting Point

202°C(dec.)

Boiling Point

683.9°C at N/A mmHg

Density

0.9800

Water Solubility

0.1-1 g/100 mL at 21 ºC

Flash Point

87 °C

Solubility

NH4OH 1 M: 50 mg/mL, clear, colorless

Refractive Index

265 ° (C=0.1, H2O)

Specific Rotation

+280° - +305° (c=0.5, H2O)

SMILES

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O=C(O)[C@H](N1C2=O)C(C)(S[C@@]1([C@@H]2NC([C@@H](C3=CC=CC=C3)N)=O)[H])C.[H]O[H].[H]O[H].[H]O[H]

InChI

InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

InChIKey

RXDALBZNGVATNY-CWLIKTDRSA-N

LogP

-2.1559999999999997

pKa

2.5 (COOH)(at 25℃)

Topological Polar Surface Area

207.23 Å²

Hydrogen Bond Donor/Acceptor

10 / 10

Complexity

562

Safety Information

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GHS Hazard Pictograms

H315

H317

H319

H334

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

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

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

Ampicillin Trihydrate
(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4-Thia-1-azabicyclo[3.2.0] heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2alpha, 5alpha, 6beta(S*)]]-
6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylic acid
6-[D(-)-alpha-aminophenylacetamido]penicillanic acid
Adobacillin
Alpen
Amblosin
Amfipen
amino]-3,3,-dimethyl-7-oxo-4-thia-1-azabicyclo
Aminobenzylpenicillin
Amipenix
Amipenix S
Ampi-Bol
Ampicillin
Ampicillin A
Ampicillin Sulbactam
Ampicin
Ampicina
Ampicyn
Ampilar
Ampimed
Ampipenin
Ampi-Tablinen
Amplisom
Amplital
Ampy-Penyl
Austrapen
Binotal
Bonapicillin
Britacil

MDL Number

MFCD00072036

Customs Code

2941101100

FAQ

What is (2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate (CAS: 7177-48-2)?

This compound, with the CAS number 7177-48-2, is a complex organic molecule containing multiple functional groups, including an amino group, a carboxylic acid group, and a thia-bicyclic ring system. It is a trihydrate form, meaning it contains three water molecules per molecule of the compound. The structure suggests potential pharmaceutical relevance due to its nitrogen and sulfur-containing rings, which are often associated with bioactive compounds.

What are the main uses of (2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate (CAS: 7177-48-2)?

This compound is primarily of interest in pharmaceutical research, particularly in the development of antibiotics and other antimicrobial agents. Its complex structure may contribute to biological activity, making it a candidate for drug discovery. It is also used in organic synthesis as a building block for more complex molecules.

Is (2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate (CAS: 7177-48-2) safe?

Safety data for this compound is limited, but as with many complex organic chemicals, it should be handled with care. Precautions include wearing appropriate personal protective equipment (PPE) such as gloves and goggles. It is recommended to follow standard laboratory safety protocols when working with this compound due to its potential for irritation or toxicity.

How should (2S,5R,6R)-6-{[(2R)-2-Amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate (CAS: 7177-48-2) be stored?

This compound should be stored in a cool, dry place, away from light and moisture. It is typically kept in a sealed container to maintain stability and prevent degradation. For optimal storage, it is recommended to keep it at a temperature below 25°C and ensure humidity levels are controlled to avoid any chemical changes.