CAS RN: 1072951-47-3
8-(TRIFLUOROMETHYL)QUINOLIN-6-YLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251122 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINT888172
1072951-47-3 / [8-(trifluoromethyl)quinolin-6-yl]boronic acid
8-Trifluoromethylquinoline-6-boronic acid | RefChem:548461 | 872-998-3
Basic Information
CAS
1072951-47-3
Multi CAS
Yes
Molecular Formula
C10H7BF3NO2
Molecular Weight
240.980000
Exact Mass
241.052193
SMILES
B(C1=CC2=C(C(=C1)C(F)(F)F)N=CC=C2)(O)O
InChI
InChI=1S/C10H7BF3NO2/c12-10(13,14)8-5-7(11(16)17)4-6-2-1-3-15-9(6)8/h1-5,16-17H
InChIKey
MVVOQVNBQLPPSD-UHFFFAOYSA-N
Synonyms
8-Trifluoromethylquinoline-6-boronic acid
RefChem:548461
872-998-3
(8-(Trifluoromethyl)quinolin-6-yl)boronic acid
MFCD11504852
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.57
TPSA
53.35
LogP / Solubility
WLOGP
0.93
MLOGP
0.83
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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