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CAS 1353951-47-9 2-Methyl-1-(toluene-3-sulfonyl)-piperazine hydrochloride molecular structure lightbox
CAS RN: 1353951-47-9

2-Methyl-1-(toluene-3-sulfonyl)-piperazine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353951-47-9
  • Purity/Analytical Methods: >99.0%
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1353951-47-9 / 2-methyl-1-(3-methylphenyl)sulfonylpiperazine;hydrochloride

Standard CAS: 1353951-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353951-47-9
Multi CAS
No
Molecular Formula
C12H19ClN2O2S
Molecular Weight
290.810000
Exact Mass
290.085577
SMILES
CC1CNCCN1S(=O)(=O)C2=CC=CC(=C2)C.Cl
InChI
InChI=1S/C12H18N2O2S.ClH/c1-10-4-3-5-12(8-10)17(15,16)14-7-6-13-9-11(14)2;/h3-5,8,11,13H,6-7,9H2,1-2H3;1H
InChIKey
OYTFTRQHBAPAMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.65
TPSA
49.41

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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