CAS RN: 1218791-43-5
N-tert-Butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1218791-43-5
- Purity/Analytical Methods: >99.0%
1218791-43-5 / N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Basic Information
CAS
1218791-43-5
Multi CAS
No
Molecular Formula
C14H24BN3O2
Molecular Weight
277.170000
Exact Mass
277.196157
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NC(C)(C)C
InChI
InChI=1S/C14H24BN3O2/c1-12(2,3)18-11-16-8-10(9-17-11)15-19-13(4,5)14(6,7)20-15/h8-9H,1-7H3,(H,16,17,18)
InChIKey
QSQNGIXCPKOTOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.12
TPSA
56.27
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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
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
1.5
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