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STOCK7S-05763 structure

STOCK7S-05763 structure

STOCK7S-05763

Iupac Name：[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate

CAS No.：153483-31-9

Molecular Weight：306.35358

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1. Names and Identifiers

1.1 Name: STOCK7S-05763
1.2 Synonyms: (2s)-2-{2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamido}-3-methylbutanoic acid AKOS016376608 BG00678924 MCULE-8209580783 MOLPORT-009-650-481 ZINC49545726

1.3 CAS No.: 153483-31-9

1.4 CID: 160533

1.5 Molecular Formula: C₁₈H₁₉N₃O₂S (isomer)

1.6 Inchi: InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3

1.7 InChkey: DPSCQKGSAHTWSP-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2

1.9 Isomers Smiles: CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2

2. Properties

3.1 Refractive index: 1.512

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

4. Computational chemical data

Molecular Weight：306.35358g/mol
Molecular Formula：C_₁₈H_₁₉N_₃O_₂S
Compound Is Canonicalized：True
XLogP3-AA：1.4
Exact Mass：306.14672380
Monoisotopic Mass：306.14672380
Complexity：545
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：69.7
Heavy Atom Count：22
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：4
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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2H-Cyclohepta[b]furan-2-one,6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-,[3aR-[3aa,6(S*),7b,8ab]]- (9CI)

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

4.Computational chemical data

5.Recommended Suppliers