![CAS 956604-98-1 TERT-BUTYL 7-METHOXY-4-OXOSPIRO[CHROMAN-2,4′-PIPERIDINE]-1′-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956604-98-1.gif)
CAS RN: 956604-98-1
TERT-BUTYL 7-METHOXY-4-OXOSPIRO[CHROMAN-2,4′-PIPERIDINE]-1′-CARBOXYLATE
- Product code: SSC-211214
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
956604-98-1 / tert-butyl 7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
Basic Information
CAS
956604-98-1
Multi CAS
No
Molecular Formula
C19H25NO5
Molecular Weight
347.400000
Exact Mass
347.173273
InChI
InChI=1S/C19H25NO5/c1-18(2,3)25-17(22)20-9-7-19(8-10-20)12-15(21)14-6-5-13(23-4)11-16(14)24-19/h5-6,11H,7-10,12H2,1-4H3
InChIKey
WATVLJODVFFJES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
92.34
TPSA
65.07
LogP / Solubility
WLOGP
3.43
MLOGP
3.04
XLogP3
2.6
Consensus LogP
3.02
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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