[email protected]
CAS 886361-19-9 4-(4-METHYLBENZOYL)-1H-PYRROLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 886361-19-9

4-(4-METHYLBENZOYL)-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.PackageAvailabilityLead TimeInquiry
Batchno.20250808 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS886361-19-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

886361-19-9 / 4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

Standard CAS: 886361-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886361-19-9
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
InChI
InChI=1S/C13H11NO3/c1-8-2-4-9(5-3-8)12(15)10-6-11(13(16)17)14-7-10/h2-7,14H,1H3,(H,16,17)
InChIKey
IIYIMZHXXGPZGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.36
TPSA
70.16

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us