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Exp 631

CAT: 0013-GTR19209757-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209757-02Size:50 mg
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Description
Exp 631 is a centrally-acting, non-opioid analgesic that functions as a serotonin-norepinephrine reuptake inhibitor (SNRI) . It is utilized in research for investigating pain pathways and neuropharmacology in both in vitro binding assays and in vivo models of nociception.
CAS Number
151656-58-5
Smiles
OC (=O) \C=C/C (O) =O.CN1CCC (CC1) (c1ccsc1) C (C) (C) O.CN1CCC (CC1) (c1ccsc1) C (C) (C) O
Molecular Formula
C30H46N2O6S2
Molecular Weight
594.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Exp 631

a centrally-acting non-opioid analgesic; exhibits serotonin and norepinephrine reuptake inhibiting activities; structure given in first source

CAS Number151656-58-5
PubChem CID6442836
IUPAC Name(Z)-but-2-enedioic acid;2-(1-methyl-4-thiophen-3-ylpiperidin-4-yl)propan-2-ol
Molecular FormulaC17H25NO5S
Molecular Weight355.5
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity365
SMILES
CC(C)(C1(CCN(CC1)C)C2=CSC=C2)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C13H21NOS.C4H4O4/c1-12(2,15)13(11-4-9-16-10-11)5-7-14(3)8-6-13;5-3(6)1-2-4(7)8/h4,9-10,15H,5-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
UPIVEKIRCYVMLE-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of Exp 631
CAS: 151656-58-5
CID: 6442836
Formula: C17H25NO5S
MW: 355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass355.14534407
Monoisotopic Mass355.14534407
Topological Polar Surface Area126 Ų
Heavy Atom Count24
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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