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CAS RN: 1022961-45-0
(RAC)-TERT-BUTYL 4-OXO-3-AZATRICYCLO[4.2.1.0(2,5)]NON-7-ENE-3-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260303 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1022961-45-0
- Purity/Analytical Methods: >99.0%
1022961-45-0 / tert-butyl 4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
(RAC)-TERT-BUTYL 4-OXO-3-AZATRICYCLO[4.2.1.0(2,5)]NON-7-ENE-3-CARBOXYLATE | tert-Butyl 4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate | SCHEMBL2060810
Basic Information
CAS
1022961-45-0
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
CC(C)(C)OC(=O)N1C2C3CC(C2C1=O)C=C3
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-10-8-5-4-7(6-8)9(10)11(14)15/h4-5,7-10H,6H2,1-3H3
InChIKey
IJYPOTKUAMDQOP-UHFFFAOYSA-N
Synonyms
(RAC)-TERT-BUTYL 4-OXO-3-AZATRICYCLO[4.2.1.0(2,5)]NON-7-ENE-3-CARBOXYLATE
tert-Butyl 4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SCHEMBL2060810
IJYPOTKUAMDQOP-UHFFFAOYSA-N
MFCD24532393
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.1
TPSA
46.61
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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