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CAS 86688-93-9 1-(PHENYLSULFONYL)-1H-PYRROLE-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 86688-93-9

1-(PHENYLSULFONYL)-1H-PYRROLE-2-CARBALDEHYDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250502 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS86688-93-9
  • Purity/Analytical Methods: >99.0%
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86688-93-9 / 1-(benzenesulfonyl)pyrrole-2-carbaldehyde

Standard CAS: 86688-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86688-93-9
Multi CAS
Yes
Molecular Formula
C11H9NO3S
Molecular Weight
235.260000
Exact Mass
235.030314
InChI
InChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChIKey
XZMIDORMXBMWTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.85
TPSA
56.14

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
1.7
Consensus LogP
1.53
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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