STOCK6S-90206
- Iupac Name：(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
- CAS No.: 98319-26-7
- Molecular Weight：372.553
- Modify Date.: 2022-03-08 13:14
1. Names and Identifiers
- 1.1 Name
- STOCK6S-90206
- 1.2 Synonyms
4-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]-4-oxo-n-(1,3,4-thiadiazol-2-yl)butanamide 4-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}-4-oxo-n-[(2z)-1,3,4-thiadiazol-2(3h)-ylidene]butanamide AKOS005580789 AKOS032408392 c16h18fn5o4s2 MCULE-8850656076 MOLPORT-008-315-786 MOLPORT-008-353-875 STK650022 ZINC36358707
- 1.3 CAS No.
- 98319-26-7
- 1.4 CID
- 57363
- 1.5 Molecular Formula
- C26H27ClN2O5 (isomer)
- 1.6 Inchi
- InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
- 1.7 InChkey
- DBEPLOCGEIEOCV-WSBQPABSSA-N
- 1.8 Canonical Smiles
- CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
- 1.9 Isomers Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
2. Properties
- 3.1 Melting point
- 253 °C
- 3.1 Refractive index
- 1.524
- 3.1 Precise Quality
- 372.27800
- 3.1 PSA
- 58.20000
- 3.1 logP
- 4.53420
3. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R22;R60;R61
- 4.1 Safety Statements
- S36/37/39;S45;S53
- 4.1 Hazard Declaration
- H302
- 4.1 RIDADR
- 25kgs
- 4.1 Caution Statement
- P301 + P312 + P330
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- CL5245000
4. 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
5. Computational chemical data
- Molecular Weight: 372.553g/mol
- Molecular Formula: C26H27ClN2O5
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 372.277678395
- Monoisotopic Mass: 372.277678395
- Complexity: 678
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 58.2
- Heavy Atom Count: 27
- Defined Atom Stereocenter Count: 7
- 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: AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAQAAAAD6jBgAQCAALAAACIACFSEACAAAAgAAAICIEIAEgAABIAgAAEAAAAlgCIAYMYiMCPgAAAAAAAAACQAASAACQAAQAACAAAAA==
6. Question & Answer
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- Purity:99%Packing: 200kg/bag FOB
- Price: 111 USD/kilogram
- Time: 2022/08/11
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8. Realated Product Infomation
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