CAS RN: 1226361-85-8
5-(4-Bromo-phenyl)-1H-pyrrole-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.20260307 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1226361-85-8
- Purity/Analytical Methods: >99.0%
1226361-85-8 / 5-(4-bromophenyl)-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
1226361-85-8
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
C1=CC(=CC=C1C2=CC=C(N2)C(=O)O)Br
InChI
InChI=1S/C11H8BrNO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-6,13H,(H,14,15)
InChIKey
XFPCUPCSGIKYSO-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
60.89
TPSA
53.09
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
2.9
Consensus LogP
2.94
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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