CAS RN: 1821813-41-5
benzyl (2S,5S)-2,5-dimethylmorpholine-4-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.20260108 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1821813-41-5
- Purity/Analytical Methods: >99.0%
1821813-41-5 / benzyl (2S,5S)-2,5-dimethylmorpholine-4-carboxylate
Basic Information
CAS
1821813-41-5
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
C[C@H]1CN([C@H](CO1)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H19NO3/c1-11-9-17-12(2)8-15(11)14(16)18-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m0/s1
InChIKey
WPYBUGPTAGJIKY-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.21
TPSA
38.77
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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