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Defluoro 8-Hydroxy Flumazenil

CAT: 0572-TRC-D228740-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228740-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131666-45-0
Synonyms
Ethyl 8-hydroxy-5,6-dihydro-5-methyl-6-oxo-4H-imidazol-[1,5-alpha][1,4]benzodiazepine-3-carboxylate; Flumazenil Imp. B (EP); Flumazenil Related Compound B (USP); Flumazenil Related Compound B; Flumazenil Impurity B
Hazard Statement
Harmful if swallowed
Smiles
O=C(N(C)C1)C2=CC(O)=CC=C2N3C1=C(C(OCC)=O)N=C3
Molecular Formula
C15 H15 N3 O4
Molecular Weight
301.3
InChI
InChI=1S/C15H15N3O4/c1-3-22-15(21)13-12-7-17(2)14(20)10-6-9(19)4-5-11(10)18(12)8-16-13/h4-6,8,19H,3,7H2,1-2H3
Additionnal Information
IUPAC name: ethyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

Ethyl 8-hydroxy-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CAS Number131666-45-0
PubChem CID68172305
IUPAC Nameethyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Molecular FormulaC15H15N3O4
Molecular Weight301.30
XLogP0.5
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity458
SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)O)C
InChI
InChI=1S/C15H15N3O4/c1-3-22-15(21)13-12-7-17(2)14(20)10-6-9(19)4-5-11(10)18(12)8-16-13/h4-6,8,19H,3,7H2,1-2H3
InChIKey
PCCARNSSXAGDHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 8-hydroxy-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CAS: 131666-45-0
CID: 68172305
Formula: C15H15N3O4
MW: 301.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.30
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass301.10625597
Monoisotopic Mass301.10625597
Topological Polar Surface Area84.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity458
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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