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Clonazepam-d4

CAT: 0572-TRC-C587082-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C587082-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170082-15-2
Synonyms
Clonazepam-D4; 5-(6-Chlorophenyl-2,3,4,5-d4)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(C2=NCC(=O)Nc3ccc(cc23)[N+](=O)[O-])c(Cl)c1[2H]
Molecular Formula
C15 2H4 H6 Cl N3 O3
Molecular Weight
319.74
InChI
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/i1D,2D,3D,4D
Additionnal Information
IUPAC name: 5-(2-chloro-3,4,5,6-tetradeuteriophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-(2-Chloro-3,4,5,6-tetradeuteriophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

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CAS Number170082-15-2
PubChem CID45358948
IUPAC Name5-(2-chloro-3,4,5,6-tetradeuteriophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular FormulaC15H10ClN3O3
Molecular Weight319.73
XLogP2.4
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity491
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C2=NCC(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])Cl)[2H])[2H]
InChI
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/i1D,2D,3D,4D
InChIKey
DGBIGWXXNGSACT-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 5-(2-Chloro-3,4,5,6-tetradeuteriophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CAS: 170082-15-2
CID: 45358948
Formula: C15H10ClN3O3
MW: 319.73
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.73
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass319.0661759
Monoisotopic Mass319.0661759
Topological Polar Surface Area87.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity491
Isotope Atom Count4
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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