CAS RN: 2225170-19-2
4-(1H-Pyrrol-1-yl)furan-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.20260528 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH890029
2225170-19-2 / (4-pyrrol-1-ylfuran-2-yl)boronic acid
Basic Information
CAS
2225170-19-2
Multi CAS
No
Molecular Formula
C8H8BNO3
Molecular Weight
176.970000
Exact Mass
177.059723
SMILES
B(C1=CC(=CO1)N2C=CC=C2)(O)O
InChI
InChI=1S/C8H8BNO3/c11-9(12)8-5-7(6-13-8)10-3-1-2-4-10/h1-6,11-12H
InChIKey
IVPHDTYZXQQVTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.86
TPSA
58.53
LogP / Solubility
WLOGP
-0.25
MLOGP
-0.22
XLogP3
-0.25
Consensus LogP
-0.24
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
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)
-3.98
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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