CAS RN: 2225176-22-5
5-(n-Propyl-d7)-pyridine-3-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.20250123 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINP890062
2225176-22-5 / [5-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-pyridinyl]boronic acid
Basic Information
CAS
2225176-22-5
Multi CAS
No
Molecular Formula
C8H12BNO2
Molecular Weight
172.040000
Exact Mass
172.140046
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=CN=CC(=C1)B(O)O
InChI
InChI=1S/C8H12BNO2/c1-2-3-7-4-8(9(11)12)6-10-5-7/h4-6,11-12H,2-3H2,1H3/i1D3,2D2,3D2
InChIKey
DONIINMODBXJPH-NCKGIQLSSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.06
TPSA
53.35
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.26
XLogP3
-0.29
Consensus LogP
-0.28
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-3.93
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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