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Ro 19-4603

CAT: 0931-T23243-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T23243-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99632-94-7
Target
GABA Receptor, Others
Related Pathways
Neuroscience, Others, Membrane transporter/Ion channel
Bioactivity
Benzodiazepine inverse agonist
Smiles
C(OC(C)(C)C)(=O)C1=C2N(C3=C(C(=O)N(C)C2)SC=C3)C=N1
Molecular Formula
C15H17N3O3S
Molecular Weight
319.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ro 19-4603

Ro 19-4603 is a tert-butyl ester, an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.

CAS Number99632-94-7
PubChem CID127382
IUPAC Nametert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate
Molecular FormulaC15H17N3O3S
Molecular Weight319.4
XLogP1.9
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity479
SMILES
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
InChI
InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChIKey
ZIGMMUKDYCABPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ro 19-4603
CAS: 99632-94-7
CID: 127382
Formula: C15H17N3O3S
MW: 319.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass319.09906259
Monoisotopic Mass319.09906259
Topological Polar Surface Area92.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity479
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes