CAS RN: 2225180-30-1
4-(3-Methyl-1H-pyrazol-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.20260117 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM890071
2225180-30-1 / [4-(3-methylpyrazol-1-yl)thiophen-2-yl]boronic acid
Basic Information
CAS
2225180-30-1
Multi CAS
No
Molecular Formula
C8H9BN2O2S
Molecular Weight
208.050000
Exact Mass
208.047779
SMILES
B(C1=CC(=CS1)N2C=CC(=N2)C)(O)O
InChI
InChI=1S/C8H9BN2O2S/c1-6-2-3-11(10-6)7-4-8(9(12)13)14-5-7/h2-5,12-13H,1H3
InChIKey
HDCTTWFZGSTAOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
56
TPSA
58.28
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.07
XLogP3
-0.08
Consensus LogP
-0.08
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-4.04
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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