CAS RN: 1257553-92-6
N-(2-Methoxy-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)acetaMide
- Product code: SSC-031043
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 | Shenzhen | Inquiry |
1257553-92-6 / N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
Basic Information
CAS
1257553-92-6
Multi CAS
No
Molecular Formula
C14H21BN2O4
Molecular Weight
292.140000
Exact Mass
292.159437
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)OC)NC(=O)C
InChI
InChI=1S/C14H21BN2O4/c1-9(18)17-11-7-10(8-16-12(11)19-6)15-20-13(2,3)14(4,5)21-15/h7-8H,1-6H3,(H,17,18)
InChIKey
SNUPHICHJYQGSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.81
TPSA
69.68
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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
Yes
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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