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Ro 15-4513

CAT: 0607-B6915-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B6915-10Size:10 mg
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Description
benzodiazepine ligand
CAS Number
91917-65-6
Product Name Alternative
ethyl 8-azido-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
Field of Research
Membrane Transporter Ion Channel GABA Receptor
Purity
0.98
Form
Yellow solid
Solubility
insoluble in ethanol;insoluble in DMSO
Smiles
O=C1N(C)CC2=C(C(OCC)=O)N=CN2C(C1=C3)=CC=C3N=[N+]=[N-]
Molecular Formula
C15H14N6O3
Molecular Weight
326.31
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester is an organic heterotricyclic compound and an organonitrogen heterocyclic compound.

CAS Number91917-65-6
PubChem CID5081
IUPAC Nameethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Molecular FormulaC15H14N6O3
Molecular Weight326.31
XLogP1.8
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity563
SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C
InChI
InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChIKey
CFSOJZTUTOQNIA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CAS: 91917-65-6
CID: 5081
Formula: C15H14N6O3
MW: 326.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.31
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass326.11273833
Monoisotopic Mass326.11273833
Topological Polar Surface Area78.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity563
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

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