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CAS 22106-33-8 4-(1H-PYRROL-1-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 22106-33-8

4-(1H-PYRROL-1-YL)BENZOIC ACID

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 1g In stock Inquiry
Batchno.20250903 250mg In stock Inquiry
Batchno.20260126 5g In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22106-33-8
  • Purity/Analytical Methods: >99.0%
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22106-33-8 / 4-pyrrol-1-ylbenzoic acid

Standard CAS: 22106-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22106-33-8
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
C1=CN(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
InChIKey
NLSIIPKSANRIGS-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
2.6
Consensus LogP
2.23
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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