CAS RN: 2304631-50-1
1(2H),2′-Bipyridine, 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
- Product code: SSC-111896
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2304631-50-1 / 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyridine
Basic Information
CAS
2304631-50-1
Multi CAS
No
Molecular Formula
C16H23BN2O2
Molecular Weight
286.200000
Exact Mass
286.185258
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-11-19(12-9-13)14-7-5-6-10-18-14/h5-8,10H,9,11-12H2,1-4H3
InChIKey
ZGLYHFJNZUVFDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.23
TPSA
34.59
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
2.85
Consensus LogP
2.74
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
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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![CAS 2304631-70-5 2-chloro-N-[trans-4-[(tert-butyldimethylsilyl)oxy]cyclohexyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB63032651.gif)
