CAS RN: 78540-03-1
1-phenyl-1H-pyrrole-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250817 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS78540-03-1
- Purity/Analytical Methods: >99.0%
78540-03-1 / 1-phenylpyrrole-2-carboxylic acid
Basic Information
CAS
78540-03-1
Multi CAS
Yes
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
InChI
InChI=1S/C11H9NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/h1-8H,(H,13,14)
InChIKey
GMLCQPJLSFPJMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.73
TPSA
42.23
LogP / Solubility
WLOGP
2.18
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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