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RS 39604 hydrochloride

CAT: 0926-SGA71087-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SGA71087-01Size:50 mg
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CAS Number
167710-87-4
Smiles
COC1=CC (=C (C=C1C (=O) OCCCN2CCCCC2) Cl) N.Cl
Molecular Formula
C16H24Cl2N2O3
Molecular Weight
363.3 g/mol
Controlled
No

Chemical Information

RS 39604 hydrochloride

RS 39604 hydrochloride is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).

CAS Number167710-87-4
PubChem CID19081934
IUPAC NameN-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide;hydrochloride
Molecular FormulaC26H37Cl2N3O6S
Molecular Weight590.6
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity793
SMILES
COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl
InChI
InChI=1S/C26H36ClN3O6S.ClH/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33;/h12-16,18,29H,4-11,17,28H2,1-3H3;1H
InChIKey
QSMYZGMJSGUWPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RS 39604 hydrochloride
CAS: 167710-87-4
CID: 19081934
Formula: C26H37Cl2N3O6S
MW: 590.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass589.1780125
Monoisotopic Mass589.1780125
Topological Polar Surface Area129 Ų
Heavy Atom Count38
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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