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4-Acetoxy Midazolam

CAT: 0572-TRC-A164700-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A164700-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59468-84-7
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
CC(=O)OC1N=C(c2ccccc2F)c3cc(Cl)ccc3n4c(C)ncc14
Molecular Formula
C20 H15 Cl F N3 O2
Molecular Weight
383.8
InChI
InChI=1S/C20H15ClFN3O2/c1-11-23-10-18-20(27-12(2)26)24-19(14-5-3-4-6-16(14)22)15-9-13(21)7-8-17(15)25(11)18/h3-10,20H,1-2H3
Additionnal Information
IUPAC name: [8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Acetoxy-8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CAS Number59468-84-7
PubChem CID15563269
IUPAC Name[8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl] acetate
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.8
XLogP3.9
Topological Polar Surface Area56.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity604
SMILES
CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2OC(=O)C)C4=CC=CC=C4F
InChI
InChI=1S/C20H15ClFN3O2/c1-11-23-10-18-20(27-12(2)26)24-19(14-5-3-4-6-16(14)22)15-9-13(21)7-8-17(15)25(11)18/h3-10,20H,1-2H3
InChIKey
ZJOYIVDHZXTWKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Acetoxy-8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CAS: 59468-84-7
CID: 15563269
Formula: C20H15ClFN3O2
MW: 383.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.8
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass383.0836826
Monoisotopic Mass383.0836826
Topological Polar Surface Area56.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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