CAS RN: 269718-83-4
2(3H)-BENZOXAZOLONE, 7-(4-METHYL-1-PIPERAZINYL)-, MONOHYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 2mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS269718-83-4
- Purity/Analytical Methods: >99.0%
269718-83-4 / 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride
Basic Information
CAS
269718-83-4
Multi CAS
No
Molecular Formula
C12H16ClN3O2
Molecular Weight
269.730000
Exact Mass
269.093105
SMILES
CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3.Cl
InChI
InChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H
InChIKey
NQRIKTDKFHAOKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.79
TPSA
52.48
LogP / Solubility
WLOGP
1.29
MLOGP
1.15
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-3.45
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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