CAS RN: 259180-69-3
2-CYANOMETHYL-MORPHOLINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-122610
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
259180-69-3 / tert-butyl 2-(cyanomethyl)morpholine-4-carboxylate
Basic Information
CAS
259180-69-3
Multi CAS
No
Molecular Formula
C11H18N2O3
Molecular Weight
226.270000
Exact Mass
226.131742
SMILES
CC(C)(C)OC(=O)N1CCOC(C1)CC#N
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-15-9(8-13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKey
WHRDWLLTRDAEFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
57.78
TPSA
62.56
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
0.5
Consensus LogP
1.13
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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