CAS RN: 2225175-52-8
5-(N-Methylpiperazin-1-yl)thiophene-2-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.20250122 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN890058
2225175-52-8 / [5-(4-methylpiperazin-1-yl)thiophen-2-yl]boronic acid
Basic Information
CAS
2225175-52-8
Multi CAS
No
Molecular Formula
C9H15BN2O2S
Molecular Weight
226.110000
Exact Mass
226.094729
SMILES
B(C1=CC=C(S1)N2CCN(CC2)C)(O)O
InChI
InChI=1S/C9H15BN2O2S/c1-11-4-6-12(7-5-11)9-3-2-8(15-9)10(13)14/h2-3,13-14H,4-7H2,1H3
InChIKey
DTHZVPKAYKGEAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.85
TPSA
46.94
LogP / Solubility
WLOGP
-0.82
MLOGP
-0.72
XLogP3
-0.82
Consensus LogP
-0.79
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.68
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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