CAS RN: 1643467-83-7
2-(5-Chloro-2-(trifluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1643467-83-7
- Purity/Analytical Methods: >99.0%
1643467-83-7 / 2-[5-chloro-2-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1643467-83-7
Multi CAS
No
Molecular Formula
C13H15BClF3O3
Molecular Weight
322.520000
Exact Mass
322.075487
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Cl)OC(F)(F)F
InChI
InChI=1S/C13H15BClF3O3/c1-11(2)12(3,4)21-14(20-11)9-7-8(15)5-6-10(9)19-13(16,17)18/h5-7H,1-4H3
InChIKey
YCQFKWSTTHUHSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.85
TPSA
27.69
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.54
Consensus LogP
3.4
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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