CAS RN: 2132392-81-3
(S)-(4-Bromophenyl)(2-(4-chlorophenyl)piperazin-1-yl)methanone hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2132392-81-3
- Purity/Analytical Methods: >99.0%
2132392-81-3 / (4-bromophenyl)-[(2S)-2-(4-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
Basic Information
CAS
2132392-81-3
Multi CAS
No
Molecular Formula
C17H17BrCl2N2O
Molecular Weight
416.100000
Exact Mass
413.990130
SMILES
C1CN([C@H](CN1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Br.Cl
InChI
InChI=1S/C17H16BrClN2O.ClH/c18-14-5-1-13(2-6-14)17(22)21-10-9-20-11-16(21)12-3-7-15(19)8-4-12;/h1-8,16,20H,9-11H2;1H/t16-;/m1./s1
InChIKey
JAWJATDKHUNWHH-PKLMIRHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
99.49
TPSA
32.34
LogP / Solubility
WLOGP
4.31
MLOGP
3.82
XLogP3
4.31
Consensus LogP
4.15
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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