CAS RN: 1704068-89-2
(3-(4-Methylpiperidin-1-yl)-5-(trifluoroMethyl)phenyl)boronic acid
- Product code: SSC-074964
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1704068-89-2 / [3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1704068-89-2
Multi CAS
No
Molecular Formula
C13H17BF3NO2
Molecular Weight
287.090000
Exact Mass
287.130443
SMILES
B(C1=CC(=CC(=C1)N2CCC(CC2)C)C(F)(F)F)(O)O
InChI
InChI=1S/C13H17BF3NO2/c1-9-2-4-18(5-3-9)12-7-10(13(15,16)17)6-11(8-12)14(19)20/h6-9,19-20H,2-5H2,1H3
InChIKey
UTQKLQUCWNPURS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.88
TPSA
43.7
LogP / Solubility
WLOGP
1.62
MLOGP
1.44
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
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
1.5
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