CAS RN: 1218791-37-7
N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)acetamide
- Product code: SSC-024684
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 | Beijing | Inquiry |
1218791-37-7 / N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
Basic Information
CAS
1218791-37-7
Multi CAS
No
Molecular Formula
C12H18BN3O3
Molecular Weight
263.100000
Exact Mass
263.144122
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NC(=O)C
InChI
InChI=1S/C12H18BN3O3/c1-8(17)16-10-14-6-9(7-15-10)13-18-11(2,3)12(4,5)19-13/h6-7H,1-5H3,(H,14,15,16,17)
InChIKey
SDXPTCBMTXFYDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.05
TPSA
73.34
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.73
Consensus LogP
0.7
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.8
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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