CAS RN: 1012085-50-5
3,5-Pridine diboronic acid pinacol ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-002056
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1012085-50-5 / 3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
3,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | DTXSID10719898 | RefChem:271453
Basic Information
CAS
1012085-50-5
Multi CAS
No
Molecular Formula
C17H27B2NO4
Molecular Weight
331.000000
Exact Mass
331.212619
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)B3OC(C(O3)(C)C)(C)C
InChI
InChI=1S/C17H27B2NO4/c1-14(2)15(3,4)22-18(21-14)12-9-13(11-20-10-12)19-23-16(5,6)17(7,8)24-19/h9-11H,1-8H3
InChIKey
PJLRGJDKNWXNRI-UHFFFAOYSA-N
Synonyms
3,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
DTXSID10719898
RefChem:271453
DTXCID20670643
MFCD12923191
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
95.67
TPSA
49.81
LogP / Solubility
WLOGP
1.68
MLOGP
1.49
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
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)
-3.55
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
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