CAS RN: 1689529-59-6
4,4,5,5-Tetramethyl-2-(2,3,5-trifluorophenyl)-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 100mg / 250mg / 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1689529-59-6
- Purity/Analytical Methods: >99.0%
1689529-59-6 / 4,4,5,5-tetramethyl-2-(2,3,5-trifluorophenyl)-1,3,2-dioxaborolane
Basic Information
CAS
1689529-59-6
Multi CAS
No
Molecular Formula
C12H14BF3O2
Molecular Weight
258.050000
Exact Mass
258.103894
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2F)F)F
InChI
InChI=1S/C12H14BF3O2/c1-11(2)12(3,4)18-13(17-11)8-5-7(14)6-9(15)10(8)16/h5-6H,1-4H3
InChIKey
YVQGFNPGCBWGPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.03
TPSA
18.46
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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