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CAS 133804-44-1 5-METHYL-2-(1-PIPERAZINYL)BENZENESULFONIC ACID MONOHYDRATE molecular structure lightbox
CAS RN: 133804-44-1

5-METHYL-2-(1-PIPERAZINYL)BENZENESULFONIC ACID MONOHYDRATE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 1mg Out of stock Inquiry
Batchno.20260507 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS133804-44-1
  • Purity/Analytical Methods: >99.0%
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133804-44-1 / 5-methyl-2-piperazin-1-ylbenzenesulfonic acid

Standard CAS: 133804-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133804-44-1
Multi CAS
No
Molecular Formula
C11H16N2O3S
Molecular Weight
256.320000
Exact Mass
256.088164
SMILES
CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O
InChI
InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKey
DCDFLGVJWQIRGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.08
TPSA
69.64

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
-1.8
Consensus LogP
-0.19
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

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