CAS RN: 1704069-70-4
(3-Morpholino-5-(trifluoroMethyl)phenyl)boronic acid
- Product code: SSC-074969
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 | Beijing | Inquiry |
1704069-70-4 / [3-morpholin-4-yl-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1704069-70-4
Multi CAS
No
Molecular Formula
C11H13BF3NO3
Molecular Weight
275.030000
Exact Mass
275.094058
SMILES
B(C1=CC(=CC(=C1)N2CCOCC2)C(F)(F)F)(O)O
InChI
InChI=1S/C11H13BF3NO3/c13-11(14,15)8-5-9(12(17)18)7-10(6-8)16-1-3-19-4-2-16/h5-7,17-18H,1-4H2
InChIKey
DBIDUCJSVMWKJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.3
TPSA
52.93
LogP / Solubility
WLOGP
0.22
MLOGP
0.2
XLogP3
0.22
Consensus LogP
0.21
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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