CAS RN: 122453-98-9
4-(4-CHLORO-PHENYL)-1H-PYRROLE-3-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.20260529 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS122453-98-9
- Purity/Analytical Methods: >99.0%
122453-98-9 / 4-(4-chlorophenyl)-1H-pyrrole-3-carboxylic acid
Basic Information
CAS
122453-98-9
Multi CAS
No
Molecular Formula
C11H8ClNO2
Molecular Weight
221.640000
Exact Mass
221.024356
SMILES
C1=CC(=CC=C1C2=CNC=C2C(=O)O)Cl
InChI
InChI=1S/C11H8ClNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15/h1-6,13H,(H,14,15)
InChIKey
AQBPGMPHZORECB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
58.2
TPSA
53.09
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.92
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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