Aripiprazole-d8 (butyl-d8) supplier

Name
Aripiprazole-d8 (butyl-d8)
EINECS 200-835-2
CAS No. 1089115-04-7
Article Data2
CAS DataBase
Density 1.286 g/cm³
Solubility
Melting Point 137-139°C
Formula C₂₃H₁₉D₈Cl₂N₃O₂
Boiling Point 646.184 °C at 760 mmHg
Molecular Weight 456.329
Flash Point 344.6 °C
Transport Information
Appearance
Safety 16-36/37
Risk Codes 11-20/21/22-36
Molecular Structure
Hazard Symbols F,Xn
Synonyms 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;2(1H)-quinolinone, 7-[[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butyl-1,1,2,2,3,3,4,4-d₈]oxy]-3,4-dihydro-;[2H₈]-Aripiprazole;
PSA 48.30000
LogP 4.94730

Aripiprazole-d8 (butyl-d8) Specification

The Aripiprazole-d8 (butyl-d8) with CAS registry number of 1089115-04-7 is also known as 2(1H)-quinolinone, 7-[[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butyl-1,1,2,2,3,3,4,4-d₈]oxy]-3,4-dihydro-. The IUPAC name is 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. In addition, the formula is C₂₃H₁₉D₈Cl₂N₃O₂ and the molecular weight is 456.43. Besides, it is used as a deuterated version of aripiprazole and a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.

Physical properties about Aripiprazole-d8 (butyl-d8) are: (1)ACD/LogP: 3.76; (2)ACD/LogD (pH 5.5): 2.051; (3)ACD/LogD (pH 7.4): 3.542; (4)ACD/BCF (pH 5.5): 8.275; (5)ACD/BCF (pH 7.4): 256.466; (6)ACD/KOC (pH 5.5): 51.522; (7)ACD/KOC (pH 7.4): 1596.827; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7 ; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 120.309 cm³; (13)Molar Volume: 355.004 cm³; (14)Surface Tension: 48.404 dyne/cm; (15)Density: 1.286 g/cm³; (16)Flash Point: 344.6 °C; (17)Enthalpy of Vaporization: 95.307 kJ/mol; (18)Boiling Point: 646.184 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
2. Isomeric 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
3. 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
4. InChIKey: CEUORZQYGODEFX-BQLKVSHCSA-N

Product Name

Aripiprazole-d8 (butyl-d8)

Aripiprazole-d8 (butyl-d8) Specification

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