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CAS 72078-41-2 5-(thiophen-2-yl)-1H-pyrrole-2-carboxylic acid molecular structure lightbox
CAS RN: 72078-41-2

5-(thiophen-2-yl)-1H-pyrrole-2-carboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250120 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS72078-41-2
  • Purity/Analytical Methods: >99.0%
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72078-41-2 / 5-thiophen-2-yl-1H-pyrrole-2-carboxylic acid

Standard CAS: 72078-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72078-41-2
Multi CAS
No
Molecular Formula
C9H7NO2S
Molecular Weight
193.220000
Exact Mass
193.019750
InChI
InChI=1S/C9H7NO2S/c11-9(12)7-4-3-6(10-7)8-2-1-5-13-8/h1-5,10H,(H,11,12)
InChIKey
NAQHUJAGQIUAAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.07
TPSA
53.09

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.17

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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