CAS RN: 253863-00-2
L778123
Product Availability
Choose a grade to view its available package options.
12 package records11 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260624 | 100mg | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20250119 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250928 | 250mg | In stock | Shenzhen | Inquiry | |
| Batchno.20250201 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20260409 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS253863-00-2
- Purity/Analytical Methods: >99.0%
253863-00-2 / 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
Basic Information
CAS
253863-00-2
Multi CAS
No
Molecular Formula
C22H21Cl2N5O
Molecular Weight
442.300000
Exact Mass
441.112316
SMILES
C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl.Cl
InChI
InChI=1S/C22H20ClN5O.ClH/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18;/h1-7,10,12,16H,8-9,13-15H2;1H
InChIKey
YNBSQYGTJLIPJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
118.82
TPSA
65.16
LogP / Solubility
WLOGP
3.73
MLOGP
3.31
XLogP3
3.73
Consensus LogP
3.59
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
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)
-2.77
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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