CAS RN: 1093407-58-9
2-(Trifluoromethyl)pyridine-4-boronic acid
- Product code: SSC-010607
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1093407-58-9 / [2-(trifluoromethyl)-4-pyridinyl]boronic acid
2-(Trifluoromethyl)pyridine-4-boronic acid | RefChem:462593 | 687-913-3
Basic Information
CAS
1093407-58-9
Multi CAS
Yes
Molecular Formula
C6H5BF3NO2
Molecular Weight
190.920000
Exact Mass
191.036543
SMILES
B(C1=CC(=NC=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey
PHLLTVDZCKUNJN-UHFFFAOYSA-N
Synonyms
2-(Trifluoromethyl)pyridine-4-boronic acid
RefChem:462593
687-913-3
(2-(Trifluoromethyl)pyridin-4-yl)boronic acid
2-(trifluoromethyl)pyridin-4-ylboronic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.06
TPSA
53.35
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.19
XLogP3
-0.22
Consensus LogP
-0.21
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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