CAS RN: 1220219-14-6
Benzonitrile, 5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoroMethyl)-
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260528 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1220219-14-6
- Purity/Analytical Methods: >99.0%
1220219-14-6 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzonitrile
Basic Information
CAS
1220219-14-6
Multi CAS
No
Molecular Formula
C14H15BF3NO2
Molecular Weight
297.080000
Exact Mass
297.114793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(F)(F)F)C#N
InChI
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)10-5-6-11(14(16,17)18)9(7-10)8-19/h5-7H,1-4H3
InChIKey
IUORZQUIVDCXJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.88
TPSA
42.25
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.49
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, 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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![CAS 1220219-59-9 3-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1220219-59-9.gif)
