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3-Hydroxy Bromazepam-d4

CAT: 0572-TRC-H830032-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H830032-1MGSize:1 mg
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CAS Number
1246819-39-5
Synonyms
7-Bromo-1,3-dihydro-3-hydroxy-5-(2-pyridinyl)-2H-1,4-benzodiazepin-2-one-d4; 3-Hydroxybromazepam-D4 (pyridyl-D4)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
O=C(N1)C(O)N=C(C2=C([2H])C([2H])=C([2H])C([2H])=N2)C3=C1C=CC(Br)=C3
Molecular Formula
C14 H6 D4 Br N3 O2
Molecular Weight
336.18
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Hydroxy Bromazepam-d4
CAS Number1246819-39-5
PubChem CID71748907
IUPAC Name7-bromo-3-hydroxy-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular FormulaC14H10BrN3O2
Molecular Weight336.18
XLogP1.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity415
SMILES
[2H]C1=C(C(=NC(=C1[2H])C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O)[2H])[2H]
InChI
InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)/i1D,2D,3D,6D
InChIKey
URRUSNGCYBXNLO-VTBMLFEUSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy Bromazepam-d4
CAS: 1246819-39-5
CID: 71748907
Formula: C14H10BrN3O2
MW: 336.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.18
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass335.02075
Monoisotopic Mass335.02075
Topological Polar Surface Area74.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity415
Isotope Atom Count4
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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