CAS RN: 2241865-87-0
(4-(methyl-d3)pyrimidin-5-yl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260429 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM889628
2241865-87-0 / [4-(trideuteriomethyl)pyrimidin-5-yl]boronic acid
Basic Information
CAS
2241865-87-0
Multi CAS
No
Molecular Formula
C5H7BN2O2
Molecular Weight
140.950000
Exact Mass
141.078888
SMILES
[2H]C([2H])([2H])C1=NC=NC=C1B(O)O
InChI
InChI=1S/C5H7BN2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3,9-10H,1H3/i1D3
InChIKey
JEZGDIQZAMOHQF-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.59
TPSA
66.24
LogP / Solubility
WLOGP
-1.54
MLOGP
-1.36
XLogP3
-1.54
Consensus LogP
-1.48
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.42
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.6
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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