Sha-68
Also known as SHA 68, SHA68 cpd, N-((4-fluorophenyl)methyl)-3-oxo-1,1-di(phenyl)-5,6,8,8a-tetrahydro-(1,3)oxazolo(4,3-c)pyrazine-7-carboxamide
Key facts
What buyers check first
- CAS number
- 847553-89-3
- Formula
- C26H24FN3O3
- Molar mass
- 445.49 g/mol
- HS code
- 293499
- Category
- Screening compounds
What is Sha-68?
Plain description, key identifiers and synonyms
Sha-68 is a chemical substance with the molecular formula C26H24FN3O3 and a molar mass of 445.49 g/mol. Its CAS registry number is 847553-89-3. The IUPAC name is N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
- CAS number
- 847553-89-3 CAS number cross-checkedOther or deprecated CAS: 847555-75-3
- Molecular formula
- C26H24FN3O3
- UNII
- 8Q99A974BL
- MDL number
- MFCD22683843
- InChIKey
- SFRQIPRTNYHJHP-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
- SMILES (canonical and isomeric)
- C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5
Synonyms
- SHA 68
- SHA68 cpd
- N-((4-fluorophenyl)methyl)-3-oxo-1,1-di(phenyl)-5,6,8,8a-tetrahydro-(1,3)oxazolo(4,3-c)pyrazine-7-carboxamide
- N-[(4-fluorophenyl)methyl]-3-oxo-1,1-di(phenyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide
- N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide
- N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide
- N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
- N-[(4-Fluorophenyl)methyl]tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide
- N-((4-Fluorophenyl)methyl)tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo(3,4-a)pyrazine-7(1H)-carboxamide
- SHA 68?
- (S)-SHA 68?
- 3H-Oxazolo(3,4-a)pyrazine-7(1H)-carboxamide, N-((4-fluorophenyl)methyl)tetrahydro-3-oxo-1,1-diphenyl-
- N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro[1,3]oxazolo[3,4-a]pyrazine-7(1H)-carboxamide
- N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydrooxazolo[3,4-a]pyrazine-7-carboxamide
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 445.49 g/molcalc.Computed value |
|---|---|
| Exact mass | 445.1802 Dacalc.Computed value |
| LogP (octanol/water) | 4.12calc.Computed value |
| Topological polar surface area | 61.88 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 4calc.Computed value |
| Heavy atoms | 33calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.23calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
5 rings, 32 atoms, the Oxazolo[3,4-a]pyrazine derivative 3 ring system.
2 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Sha-68 suppliers
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Sha-68 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Sha-68 is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Sha-68 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
![(S)-N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide chemical structure, C26H24FN3O3, CAS 847555-75-3](/s/SFRQIPRTNYHJHP-QHCPKHFHSA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Oxazolo[3,4-a]pyrazine derivative 3 chemical structure, C26H25N3O3, CAS 847553-81-5](/s/WPBWKKIZKTUNIP-UHFFFAOYSA-N.svg)
![3-Oxo-1,1-di(phenyl)-N-(2-piperidin-1-ylethyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide chemical structure, C26H32N4O3, CAS 847554-50-1](/s/JJDDRYMIPIEXKX-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-(2-(4-(2-(4-Fluorophenyl)-2-oxoethyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione chemical structure, C26H24FN3O3, CAS 325694-05-1](/s/KXFPKVNJAHUQOG-UHFFFAOYSA-N.svg)
![2-(4-(4-(4-Fluorophenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione chemical structure, C26H24FN3O3, CAS 326881-90-7](/s/ZNPBBXGLMNGMQT-UHFFFAOYSA-N.svg)
![5-[4-(Dimethylamino)phenyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one chemical structure, C26H24FN3O3, CAS 618076-05-4](/s/BCLULUPJAJWVSP-GYHWCHFESA-N.svg)
![1-(4-Fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one chemical structure, C26H24FN3O3, CAS 876713-00-7](/s/IWFQVSUEYLVPCV-UHFFFAOYSA-N.svg)
![1-(3-Fluorophenyl)-4-[1-(2-hydroxy-3-phenoxypropyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one chemical structure, C26H24FN3O3, CAS 1018125-05-7](/s/WXFLRJDLLHRWBE-UHFFFAOYSA-N.svg)
![1-(4-Fluorophenyl)-4-[1-(2-hydroxy-3-phenoxypropyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one chemical structure, C26H24FN3O3, CAS 1018162-59-8](/s/BQBYDFNTSZDOCM-UHFFFAOYSA-N.svg)
![1-(2-Fluorophenyl)-4-[1-(2-hydroxy-3-phenoxypropyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one chemical structure, C26H24FN3O3, CAS 1018125-00-2](/s/JJCSDZHDULTJIN-UHFFFAOYSA-N.svg)
![3-(4-(Dimethylamino)phenyl)-5-(4-fluorophenyl)-2-(o-tolyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione chemical structure, C26H24FN3O3, CAS 1005065-84-8](/s/OWNXZFIABYXDMT-UHFFFAOYSA-N.svg)
![1-(2,5-Dimethoxyphenyl)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one chemical structure, C26H24FN3O3, CAS 874637-62-4](/s/PCRBZFFIJQHUFL-UHFFFAOYSA-N.svg)
![3-[4-(4-Fluorophenyl)piperazin-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione chemical structure, C26H24FN3O3, CAS 489413-36-7](/s/GATDPXWYIHEDFA-UHFFFAOYSA-N.svg)
Frequently asked questions
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Guides for buyers
Practical guides that help when you source, ship or handle Sha-68
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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