CAS RN: 1268467-16-8
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
- Product code: SSC-034077
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 |
1268467-16-8 / 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
Basic Information
CAS
1268467-16-8
Multi CAS
No
Molecular Formula
C11H17BN2O3
Molecular Weight
236.080000
Exact Mass
236.133223
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=NC=C(C=N2)OC
InChI
InChI=1S/C11H17BN2O3/c1-10(2)11(3,4)17-12(16-10)9-13-6-8(15-5)7-14-9/h6-7H,1-5H3
InChIKey
UUSTZHSAIWIZSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
64.3
TPSA
53.47
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.78
Consensus LogP
0.75
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.6
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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