CAS RN: 1239729-06-6
RP-5063
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1239729-06-6
- Purity/Analytical Methods: >99.0%
1239729-06-6 / 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
Basic Information
CAS
1239729-06-6
Multi CAS
No
Molecular Formula
C22H25Cl2N3O3
Molecular Weight
450.400000
Exact Mass
449.127297
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)
InChIKey
PMKMNTBZJOXTJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.41
TPSA
54.04
LogP / Solubility
WLOGP
4.31
MLOGP
3.82
XLogP3
4.4
Consensus LogP
4.18
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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