CAS RN: 80066-99-5
3-(1H-PYRROL-1-YL)-1-BENZOFURAN-2-CARBOXYLIC 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.20250207 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS80066-99-5
- Purity/Analytical Methods: >99.0%
80066-99-5 / 3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid
Basic Information
CAS
80066-99-5
Multi CAS
No
Molecular Formula
C13H9NO3
Molecular Weight
227.210000
Exact Mass
227.058243
InChI
InChI=1S/C13H9NO3/c15-13(16)12-11(14-7-3-4-8-14)9-5-1-2-6-10(9)17-12/h1-8H,(H,15,16)
InChIKey
YCTXQBNFNACZHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.5
TPSA
55.37
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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