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CAS 1259312-25-8 Aripiprazole Lauroxil Intermediate molecular structure lightbox
CAS RN: 1259312-25-8

Aripiprazole Lauroxil Intermediate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1259312-25-8
  • Purity/Analytical Methods: >99.0%
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1259312-25-8 / 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-(hydroxymethyl)-3,4-dihydroquinolin-2-one

Standard CAS: 1259312-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1259312-25-8
Multi CAS
No
Molecular Formula
C24H29Cl2N3O3
Molecular Weight
478.400000
Exact Mass
477.158597
SMILES
C1CC(=O)N(C2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)CO
InChI
InChI=1S/C24H29Cl2N3O3/c25-20-4-3-5-21(24(20)26)28-13-11-27(12-14-28)10-1-2-15-32-19-8-6-18-7-9-23(31)29(17-30)22(18)16-19/h3-6,8,16,30H,1-2,7,9-15,17H2
InChIKey
RDYWTOWUSVAZGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
129.18
TPSA
56.25

LogP / Solubility

WLOGP
4.2
MLOGP
3.73
XLogP3
4.8
Consensus LogP
4.24
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
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)
-2.65

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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