CAS RN: 1025718-96-0
2-(2,5-Dimethylfuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-003831
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1025718-96-0 / 2-(2,5-dimethylfuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(2,5-Dimethylfuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2,5-Dimethylfuran-3-boronic acid, pinacol ester | MFCD12405448
Basic Information
CAS
1025718-96-0
Multi CAS
Yes
Molecular Formula
C12H19BO3
Molecular Weight
222.090000
Exact Mass
222.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(OC(=C2)C)C
InChI
InChI=1S/C12H19BO3/c1-8-7-10(9(2)14-8)13-15-11(3,4)12(5,6)16-13/h7H,1-6H3
InChIKey
GVUTUOFGFDJPIT-UHFFFAOYSA-N
Synonyms
2-(2,5-Dimethylfuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2,5-Dimethylfuran-3-boronic acid, pinacol ester
MFCD12405448
1,3,2-Dioxaborolane, 2-(2,5-dimethyl-3-furanyl)-4,4,5,5-tetramethyl-
2,5-Dimethylfuran-3-boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.9
TPSA
31.6
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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