Oils, animal, polymd, oxidized

Iupac Name：(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

CAS No.：69-53-4

Molecular Weight：349.40476

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1. Names and Identifiers

1.1 Name: Oils, animal, polymd, oxidized
1.2 Synonyms: Air blown mixed animal oils Animal fats, polymd., oxidized Animal fats, polymerized, oxidized Fats and Glyceridic oils, animal, polymd., oxidized Oils, animal, polymd., oxidized Oils, glyceridic, animal, polymd., oxidized

1.3 CAS No.: 69-53-4

1.4 CID: 6249

1.5 Molecular Formula: (C₉H₁₀.C₈H₈.C₆H₆O.C₄H₆.CH₂O.Unspecified)x (isomer)

1.6 Inchi: InChI=1S/C16H19N3O4S/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)/t9-,10-,11+,14-/m1/s1

1.7 InChkey: AVKUERGKIZMTKX-NJBDSQKTSA-N

1.8 Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C

1.9 Isomers Smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C

2. Properties

3.1 Melting point: 208℃

3.1 Refractive index: 1.6320 (estimate)

3.1 Precise Quality: 349.11000

3.1 PSA: 138.03000

3.1 logP: 1.34720

3. Safety and Handling

4.1 Symbol: GHS07, GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R36/37/38;R42/43

4.1 Safety Statements: S22;S26;S36/37

4.1 Packing Group: I; II; III

4.1 Hazard Declaration: H315-H317-H319-H334-H335

4.1 RIDADR: OTH

4.1 Caution Statement: P261-P280-P284-P304 + P340-P305 + P351 + P338-P342 + P311

4.1 WGK Germany: 2

4.1 RTECS: XH8425000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H317 May cause an allergic skin reaction H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P284 [In case of inadequate ventilation] wear respiratory protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：349.40476g/mol
Molecular Formula：(C_₉H_₁₀.C_₈H_₈.C_₆H_₆O.C_₄H_₆.CH_₂O.Unspecified)x
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：349.10962727
Monoisotopic Mass：349.10962727
Complexity：562
Rotatable Bond Count：4
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：138
Heavy Atom Count：24
Defined Atom Stereocenter Count：4
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

6. Question & Answer

Why does ampicillin kill E. coli when its mechanism of action is to inhibit cell wall synthesis and E. coli is gram negative? Nov 19 2021
Ampicillin is a four membered chemical structure that contains an amide group that irreversibly binds to the active site of a protein involved in cross linking the cell wall to maintain its rigid cell wall structure called transpeptidase. Since ampicillin binds to the active site of transpeptidase,...

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