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CAS 130719-30-1 N-(p-Toluenesulfonyl)-2-pyrroline molecular structure lightbox
CAS RN: 130719-30-1

N-(p-Toluenesulfonyl)-2-pyrroline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 250mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS130719-30-1
  • Purity/Analytical Methods: >99.0%
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130719-30-1 / 1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

Standard CAS: 130719-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130719-30-1
Multi CAS
No
Molecular Formula
C11H13NO2S
Molecular Weight
223.290000
Exact Mass
223.066700
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC=C2
InChI
InChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2,4-8H,3,9H2,1H3
InChIKey
XYMRZTIWXWDRCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.83
TPSA
37.38

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

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