7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2(1H)-quinolinone supplier

Name
DEHYDRO ARIPIPRAZOLE
EINECS
CAS No. 129722-25-4
Article Data7
CAS DataBase
Density 1.282 g/cm³
Solubility
Melting Point
Formula C₂₃H₂₅Cl₂N₃O₂
Boiling Point 654.375 °C at 760 mmHg
Molecular Weight 446.376
Flash Point 349.554 °C
Transport Information
Appearance
Safety 16-36/37-45-61
Risk Codes 11-23/24/25-39/23/24/25-52/53
Molecular Structure
Hazard Symbols F,T
Synonyms DM 14857;Dehydroaripiprazole;OPC 14857;Dehydro Aripiprazole;2-quinolinol, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-;
PSA 48.57000
LogP 4.81900

7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2(1H)-quinolinone Specification

The 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2(1H)-quinolinone, with the CAS registry number 129722-25-4, has the systematic name of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2(1H)-one. And the molecular formula of the chemical is C₂₃H₂₅Cl₂N₃O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 1047; (6)ACD/BCF (pH 7.4): 10051; (7)ACD/KOC (pH 5.5): 2569; (8)ACD/KOC (pH 7.4): 24656; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.81 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 119.913 cm³; (15)Molar Volume: 348.297 cm³; (16)Polarizability: 47.537×10^-24cm³; (17)Surface Tension: 49.528 dyne/cm; (18)Density: 1.282 g/cm³; (19)Flash Point: 349.554 °C; (20)Enthalpy of Vaporization: 96.385 kJ/mol; (21)Boiling Point: 654.375 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc4cccc(N3CCN(CCCCOc2ccc1\C=C/C(=O)Nc1c2)CC3)c4Cl
(2)InChI: InChI=1/C23H25Cl2N3O2/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/h3-9,16H,1-2,10-15H2,(H,26,29)
(3)InChIKey: CDONPRYEWWPREK-UHFFFAOYAV

Product Name

DEHYDRO ARIPIPRAZOLE

7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-2(1H)-quinolinone Specification

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