CAS RN: 2096994-97-5
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinecarboxamide
- Product code: SSC-099480
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 |
2096994-97-5 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
Basic Information
CAS
2096994-97-5
Multi CAS
No
Molecular Formula
C12H17BN2O3
Molecular Weight
248.090000
Exact Mass
248.133223
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2)C(=O)N
InChI
InChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)8-5-6-15-9(7-8)10(14)16/h5-7H,1-4H3,(H2,14,16)
InChIKey
CSHBTZCOWNUVPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.47
TPSA
74.44
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.89
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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