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Solabegron 50mg

CAT: 0628-A20778-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20778-50Size:50 mg
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CAS Number
252920-94-8

Chemical Information

Solabegron

Solabegron is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a carboxybiphenyl, a secondary alcohol, a substituted aniline, a secondary amino compound and a member of monochlorobenzenes.

CAS Number252920-94-8
PubChem CID9887812
IUPAC Name3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
Molecular FormulaC23H23ClN2O3
Molecular Weight410.9
XLogP1.8
Topological Polar Surface Area81.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity507
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1
InChIKey
LLDXOPKUNJTIRF-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Solabegron
CAS: 252920-94-8
CID: 9887812
Formula: C23H23ClN2O3
MW: 410.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.9
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass410.1397203
Monoisotopic Mass410.1397203
Topological Polar Surface Area81.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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