![CAS 837-12-7 1-[(4-bromophenyl)sulfonyl]-4-methylpiperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/837-12-7.gif)
CAS RN: 837-12-7
1-[(4-bromophenyl)sulfonyl]-4-methylpiperazine
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS837-12-7
- Purity/Analytical Methods: >99.0%
837-12-7 / 1-(4-bromophenyl)sulfonyl-4-methylpiperazine
Basic Information
CAS
837-12-7
Multi CAS
No
Molecular Formula
BC11H15O2Rn2S
Molecular Weight
319.220000
Exact Mass
318.003760
InChI
InChI=1S/C11H15BrN2O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3
InChIKey
CBNDEXDYZUNXBF-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
3
Molar refractivity
70.4
TPSA
40.62
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
1.6
Consensus LogP
1.41
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS837-45-6
- Purity/Analytical method: >99.0%
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