![CAS 1641578-50-8 1,3,2-Dioxaborolane, 2-[3-(difluoromethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1641578-50-8.gif)
CAS RN: 1641578-50-8
1,3,2-Dioxaborolane, 2-[3-(difluoromethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1641578-50-8
- Purity/Analytical Methods: >99.0%
1641578-50-8 / 2-[3-(difluoromethoxy)-5-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1641578-50-8
Multi CAS
No
Molecular Formula
C13H16BF3O3
Molecular Weight
288.070000
Exact Mass
288.114459
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)F)OC(F)F
InChI
InChI=1S/C13H16BF3O3/c1-12(2)13(3,4)20-14(19-12)8-5-9(15)7-10(6-8)18-11(16)17/h5-7,11H,1-4H3
InChIKey
CBYJISDRXWPTNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.75
TPSA
27.69
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
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
1.5
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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