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Bromazepam N-Oxide

CAT: 0572-TRC-B249340-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B249340-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1694-67-3
Hazard Statement
No Data Available
Smiles
[O-][N+]1=C(c2ccccn2)c3cc(Br)ccc3NC(=O)C1
Molecular Formula
C14 H10 Br N3 O2
Molecular Weight
332.152
InChI
InChI=1S/C14H10BrN3O2/c15-9-4-5-11-10(7-9)14(12-3-1-2-6-16-12)18(20)8-13(19)17-11/h1-7H,8H2,(H,17,19)
Additionnal Information
IUPAC name: 7-bromo-4-oxido-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-one
Shipping Conditions
Room Temperature

Chemical Information

Bromazepam N-Oxide
CAS Number1694-67-3
PubChem CID161072889
IUPAC Name7-bromo-4-hydroxy-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
Molecular FormulaC14H10BrN3O2
Molecular Weight332.15
XLogP1.6
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity563
SMILES
C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=N3)Br
InChI
InChI=1S/C14H10BrN3O2/c15-9-4-5-11-10(7-9)14(12-3-1-2-6-16-12)18(20)8-13(19)17-11/h1-7,20H,8H2
InChIKey
FTHPPJSTNKWSPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromazepam N-Oxide
CAS: 1694-67-3
CID: 161072889
Formula: C14H10BrN3O2
MW: 332.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.15
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass330.99564
Monoisotopic Mass330.99564
Topological Polar Surface Area65.8 Ų
Heavy Atom Count20
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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