3D Mol Similar

7-AVCA

Iupac Name：(6R,7R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS No.: 79349-82-9

Molecular Weight：226.25

Modify Date.: 2022-10-27 19:44

Introduction: A key intermediate in the manufacturing of Cephalosporin compounds. 7-AVCASupplier View more+

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1. Names and Identifiers

1.1 Name: 7-AVCA
1.2 Synonyms: (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-AMino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-Amino-8-oxo-3-vinyl-5-thia-1-azabicylo[4.2.0]oct-2-ene-2-carboxylic acid (6R-trans)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-ethenyl-8-oxo-, (6R,7R)- 7-AMINO 3-VINYL-3-CEPHEM-4-CARBOXYLIC ACID 7-AMINO-3-VINYL-3-CEPHEM-4-CARBOXYLIC ACID(7-AVCA) 7-AVCA/(6R,7R)-7-AMino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7-AVCA-DIMER(CEFDINIR MOTHER NUCLEUS DIMER ) Cefdinir impurity 3/Cefdinir CP Impurity C/(6S,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide MFCD07782149

1.3 CAS No.: 79349-82-9

1.4 CID: 7280824

1.5 EINECS(EC#): 438-350-5; 616-683-9

1.6 Molecular Formula: C9H10N2O3S (isomer)

1.7 Inchi: InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

1.8 InChIkey: GQLGFBRMCCVQLU-SVGQVSJJSA-N

1.9 Canonical Smiles: C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)O

1.10 Isomers Smiles: C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

2. Properties

2.1 Density: 1.55

2.1 Melting point: 215-220°C

2.1 Boiling point: 540.7°C at 760 mmHg

2.1 Refractive index: 1.696

2.1 Flash Point: 280.8°C

2.1 Precise Quality: 226.04100

2.1 PSA: 108.93000

2.1 logP: 0.39170

2.1 Appearance: White or yellowish crystalline powder

2.2 Storage: -20?C Freezer

2.3 Chemical Properties: White Solid

2.4 pKa: 2.73±0.50(Predicted)

2.5 StorageTemp: Keep in dark place,Sealed in dry,2-8°C

3. Use and Manufacturing

3.1 Usage: A key intermediate in the manufacturing of Cephalosporin compounds. 7-AVCASupplier

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. Synthesis Route

79349-82-9Total: 1 Synthesis Route

33748-00-4

79349-82-9 128 Suppliers

Literatures:
Organic Process Research and Development, , vol. 13, # 5 p. 924 - 927
Yield: null

6. Precursor and Product

precursor:

33748-00-4

product :

91832-40-5

7. Other Information

7.0 Chemical Properties: White Solid

7.1 Uses: A key intermediate in the manufacturing of Cephalosporin compounds.

8. Computational chemical data

Molecular Weight: 226.25g/mol
Molecular Formula: C₉H₁₀N₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: -2.8
Exact Mass: 226.04121336
Monoisotopic Mass: 226.04121336
Complexity: 391
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 109
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAABYAAAAAAAgAAAAAAAQAAAAAAAAHgQQCAAADCjFwASACANAAgiIAiXSWAAAAABgABAICIGIAEgKRAggACAUEAAAFgCwkQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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