CAS RN: 1704069-19-1
(4-((3-(trifluoroMethoxy)phenyl)carbaMoyl)phenyl)boronic acid
- Product code: SSC-074965
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 |
1704069-19-1 / [4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]boronic acid
Basic Information
CAS
1704069-19-1
Multi CAS
No
Molecular Formula
C14H11BF3NO4
Molecular Weight
325.050000
Exact Mass
325.073323
SMILES
B(C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OC(F)(F)F)(O)O
InChI
InChI=1S/C14H11BF3NO4/c16-14(17,18)23-12-3-1-2-11(8-12)19-13(20)9-4-6-10(7-5-9)15(21)22/h1-8,21-22H,(H,19,20)
InChIKey
FSBDJVUQCHTMAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.35
TPSA
78.79
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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