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MDL 72832 hydrochloride

CAT: 0607-B6293-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6293-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ligand for 5-HT1A receptor, potent and selective
CAS Number
113777-40-5
Product Name Alternative
8-(4-(((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)amino)butyl)-8-azaspiro[4.5]decane-7,9-dione hydrochloride
Field of Research
Neuroscience 5-HT Receptor
Purity
0.98
Form
White crystalline solid
Solubility
Soluble to 5 mM in H2O
Smiles
O=C(N1CCCCNCC2COC3=CC=CC=C3O2)CC4(CC1=O)CCCC4.Cl
Molecular Formula
C22H30N2O4·HCl
Molecular Weight
422.95
Shipping Conditions
Blue ice
Storage Conditions
Store at RT.

Chemical Information

MDL 72832 hydrochloride
CAS Number113777-40-5
PubChem CID45073438
IUPAC Name8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
Molecular FormulaC22H31ClN2O4
Molecular Weight422.9
Topological Polar Surface Area67.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity541
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=CC=CC=C4O3.Cl
InChI
InChI=1S/C22H30N2O4.ClH/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17;/h1-2,7-8,17,23H,3-6,9-16H2;1H
InChIKey
GQGDGISNRPBRSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MDL 72832 hydrochloride
CAS: 113777-40-5
CID: 45073438
Formula: C22H31ClN2O4
MW: 422.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass422.1972352
Monoisotopic Mass422.1972352
Topological Polar Surface Area67.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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