CAS RN: 1089115-04-7
Aripiprazole-d8 (Butyl-d8)
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1089115-04-7
- Purity/Analytical Methods: >99.0%
1089115-04-7 / 7-[1,1,2,2,3,3,4,4-octadeuterio-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Aripiprazole | Abilify | Abilitat
Basic Information
CAS
1089115-04-7
Multi CAS
Yes
Molecular Formula
C23H27Cl2N3O2
Molecular Weight
456.400000
Exact Mass
455.198247
SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])OC1=CC2=C(CCC(=O)N2)C=C1)C([2H])([2H])N3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i1D2,2D2,10D2,15D2
InChIKey
CEUORZQYGODEFX-BQLKVSHCSA-N
Synonyms
Aripiprazole
Abilify
Abilitat
OPC-14597
Abilify Discmelt
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
123.24
TPSA
44.81
LogP / Solubility
WLOGP
4.86
MLOGP
4.31
XLogP3
4.6
Consensus LogP
4.59
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
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)
-2.01
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
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
Customers Also Viewed
-
-
-
B-(2′-bromo[1,1′-biphenyl]-2-yl)-Boronic acid
- CAS RN: 1089189-34-3
- Product Code: SSC-010104
-
Nickel(II) trifluoroacetate
- CAS RN: 1089208-56-9
- Product Code: starshine_CAS1089208-56-9
- Purity/Analytical method: >99.0%
-
-
4-broMo-3-(difluoroMethyl)-1-Methyl-1H-pyrazole
- CAS RN: 1089212-38-3
- Product Code: SSC-010109
![CAS 1089189-34-3 B-(2′-bromo[1,1′-biphenyl]-2-yl)-Boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1089189-34-3.gif)
