CAS RN: 1523606-35-0
4-(Azetidin-3-yl)-2,2-diMethylMorpholine ditrifluoroacetate
- Product code: SSC-062194
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1523606-35-0 / 4-(azetidin-3-yl)-2,2-dimethylmorpholine;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
1523606-35-0
Multi CAS
No
Molecular Formula
C13H20F6N2O5
Molecular Weight
398.300000
Exact Mass
398.127641
SMILES
CC1(CN(CCO1)C2CNC2)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C9H18N2O.2C2HF3O2/c1-9(2)7-11(3-4-12-9)8-5-10-6-8;2*3-2(4,5)1(6)7/h8,10H,3-7H2,1-2H3;2*(H,6,7)
InChIKey
HPEJQIBTUNJBCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
75.64
TPSA
99.1
LogP / Solubility
WLOGP
1.34
MLOGP
1.2
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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