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Isamoltane

CAT: 0931-T68176-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68176-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99740-06-4
Target
Others, 5-HT Receptor, Adrenergic Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience
Bioactivity
Isamoltane is a serotonin 5-HT1 Receptor Antagonist
Smiles
Cl.CC(C)NCC(O)COc1ccccc1-n1cccc1
Molecular Formula
C16H23ClN2O2
Molecular Weight
310.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Propanol, 1-((1-methylethyl)amino)-3-(2-(1H-pyrrol-1-yl)phenoxy)-, hydrochloride (1:1)

structure given in first source

CAS Number99740-06-4
PubChem CID127403
IUPAC Name1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol;hydrochloride
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82
Topological Polar Surface Area46.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity267
SMILES
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O.Cl
InChI
InChI=1S/C16H22N2O2.ClH/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18;/h3-10,13-14,17,19H,11-12H2,1-2H3;1H
InChIKey
DCOXRJZVVPMXLY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propanol, 1-((1-methylethyl)amino)-3-(2-(1H-pyrrol-1-yl)phenoxy)-, hydrochloride (1:1)
CAS: 99740-06-4
CID: 127403
Formula: C16H23ClN2O2
MW: 310.82
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.82
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass310.1448057
Monoisotopic Mass310.1448057
Topological Polar Surface Area46.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity267
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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