3D Mol Similar

UnifiraM

Iupac Name：2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

CAS No.: 272786-64-8

Molecular Weight：298.3332032

Modify Date.: 2022-11-23 06:50

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1. Names and Identifiers

1.1 Name: UnifiraM
1.2 Synonyms: (8aR)-2-[(4-fluorophenyl)sulfonyl]hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one 2-[(4-Fluorophenyl)sulfonyl]hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one DM 232 Pyrrolo[1,2-a]pyrazin-6(2H)-one, 2-[(4-fluorophenyl)sulfonyl]hexahydro- UnifiraM

1.3 CAS No.: 272786-64-8

1.4 CID: 9861054

1.5 Molecular Formula: C13H15FN2O3S (isomer)

1.6 Inchi: InChI=1S/C13H15FN2O3S/c14-10-1-4-12(5-2-10)20(18,19)15-7-8-16-11(9-15)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2

1.7 InChIkey: SNRTZFZAFBIBJP-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

1.9 Isomers Smiles: C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

2. Properties

2.1 Density: 1.47±0.1 g/cm3(Predicted)

2.1 Boiling point: 479.5±55.0 °C(Predicted)

2.1 Refractive index: 1.628

2.1 Flash Point: 243.8±31.5 °C

2.1 PSA: 57.69

2.1 logP: 0.66

2.1 Solubility: Very 微溶 (0.42 g/L) (25 oC),

2.2 pKa: -0.82±0.20(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Other Information

4.0 Mesh Entry Terms: DM 232

5. Computational chemical data

Molecular Weight: 298.3332032g/mol
Molecular Formula: C₁₃H₁₅FN₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 298.07874168
Monoisotopic Mass: 298.07874168
Complexity: 482
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 66.1
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzMQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHwQAQAAACCjB0AwwAYMAAAKIACFSEHBCABAgAAAIiBkIAIgIYDKAkRCUIAAghgCIiAccAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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