CAS RN: 2121512-66-9
2-Bromo-3-methoxypyridine-5-boronic acid pinacol ester
- Product code: SSC-101334
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2121512-66-9 / 2-bromo-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Basic Information
CAS
2121512-66-9
Multi CAS
No
Molecular Formula
C12H17BBrNO3
Molecular Weight
313.990000
Exact Mass
313.048490
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)Br)OC
InChI
InChI=1S/C12H17BBrNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(16-5)10(14)15-7-8/h6-7H,1-5H3
InChIKey
XONGSBLEDJXTHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.21
TPSA
40.58
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-3.11
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
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