CAS RN: 1704705-14-5
potassiuM trifluoro(3-((4-Methoxyphenyl)aMino)-3-oxopropyl)borate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260524 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704705-14-5
- Purity/Analytical Methods: >99.0%
1704705-14-5 / potassium trifluoro-[3-(4-methoxyanilino)-3-oxopropyl]boranuide
Basic Information
CAS
1704705-14-5
Multi CAS
No
Molecular Formula
C10H12BF3KNO2
Molecular Weight
285.110000
Exact Mass
285.055025
SMILES
[B-](CCC(=O)NC1=CC=C(C=C1)OC)(F)(F)F.[K+]
InChI
InChI=1S/C10H12BF3NO2.K/c1-17-9-4-2-8(3-5-9)15-10(16)6-7-11(12,13)14;/h2-5H,6-7H2,1H3,(H,15,16);/q-1;+1
InChIKey
KQOOYBVDEWPXNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.13
TPSA
38.33
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.1
XLogP3
-0.12
Consensus LogP
-0.11
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-4.55
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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