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GR 89696

CAT: 0572-TRC-G779535-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G779535-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
126766-32-3
Synonyms
GR 89696
Hazard Statement
No Data Available
Smiles
COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3.OC(=O)\C=C\C(=O)O
Molecular Formula
C19 H25 Cl2 N3 O3 . C4 H4 O4
Molecular Weight
530.398
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+
Additionnal Information
IUPAC name: (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (2E)-2-butenedioate (1:1)

a potent & selective kappa opioid receptor agonist; RN given refers to (E)-2-butenedioate(1:1); RN for parent cpd not available 11/92; GR 103545 is the (R)-isomer

CAS Number126766-32-3
PubChem CID6442840
IUPAC Name(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Molecular FormulaC23H29Cl2N3O7
Molecular Weight530.4
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity649
SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=C/C(=O)O)\C(=O)O
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+
InChIKey
ABTNETSDXZBJTE-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of 1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (2E)-2-butenedioate (1:1)
CAS: 126766-32-3
CID: 6442840
Formula: C23H29Cl2N3O7
MW: 530.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass529.1382557
Monoisotopic Mass529.1382557
Topological Polar Surface Area128 Ų
Heavy Atom Count35
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-107747-01GR 89696
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