GR 85571 supplier | CasNO.126766-32-3

Name
GR 89696 FUMARATE
EINECS
CAS No. 126766-32-3
Density
Solubility ethanol: 4.0 mg/mL
Melting Point
Formula C₂₃H₂₉Cl₂N₃O₇
Boiling Point 559.2 °C at 760 mmHg
Molecular Weight 530.4
Flash Point 292 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms GR 89696;GR-89696;1-Piperazinecarboxylic acid,4-[(3,4-dichlorophenyl)acetyl]-3-(1- pyrrolidinylmethyl)-,methyl ester,(2E)-2-butenedioate (1:1);Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate;1-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine;GR 103545;1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (E)-2-butenedioate (1:1);but-2-enedioic acid; methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;
PSA 127.69000
LogP 2.43640

GR 85571 Specification

The GR 85571 is an organic compound with the formula C₂₃H₂₉Cl₂N₃O₇. The IUPAC name of this chemical is (E)-but-2-enedioic acid; methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate. With the CAS registry number 126766-32-3, it is also named as 4-[(3,4-Dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester fumarate.

Physical properties about GR 85571 are: (1)ACD/LogP: 3.69; (2)ACD/LogD (pH 5.5): 0.62; (3)ACD/LogD (pH 7.4): 1.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.18; (6)ACD/KOC (pH 5.5): 2.08; (7)ACD/KOC (pH 7.4): 14.07; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 53.09 Å²; (11)Flash Point: 292 °C; (12)Enthalpy of Vaporization: 84.14 kJ/mol; (13)Boiling Point: 559.2 °C at 760 mmHg; (14)Vapour Pressure: 1.55E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.Clc1ccc(cc1Cl)CC(=O)N2CCN(C(=O)OC)CC2CN3CCCC3
(2)InChI: InChI=1/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
(3)InChIKey: ABTNETSDXZBJTE-WLHGVMLRBB
(4)Std. InChI: InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
(5)Std. InChIKey: ABTNETSDXZBJTE-WLHGVMLRSA-N

Product Name

GR 89696 FUMARATE

GR 85571 Specification

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