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4,4'-Dinitrocarbanilide-d8

CAT: 0804-HY-141744S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141744S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4,4'-Dinitrocarbanilide-d8 is the deuterium labeled 4,4'-Dinitrocarbanilide[1].
CAS Number
1156508-87-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
98.36
Solubility
DMSO : 1 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
[2H]C1=C([2H])C([N+]([O-])=O)=C([2H])C([2H])=C1NC(NC2=C([2H])C([2H])=C(C([2H])=C2[2H])[N+]([O-])=O)=O
Molecular Formula
C13H2D8N4O5
Molecular Weight
310.29
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

N,N'-Bis(4-nitrophenyl-2,3,5,6-d4)urea
CAS Number1156508-87-0
PubChem CID71312388
IUPAC Name1,3-bis(2,3,5,6-tetradeuterio-4-nitrophenyl)urea
Molecular FormulaC13H10N4O5
Molecular Weight310.29
XLogP2.1
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity379
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)NC2=C(C(=C(C(=C2[2H])[2H])[N+](=O)[O-])[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKey
JEZZOKXIXNSKQD-PGRXLJNUSA-N
Chemical Structure
2D Structure
2D structure of N,N'-Bis(4-nitrophenyl-2,3,5,6-d4)urea
CAS: 1156508-87-0
CID: 71312388
Formula: C13H10N4O5
MW: 310.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.29
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass310.11533340
Monoisotopic Mass310.11533340
Topological Polar Surface Area133 Ų
Heavy Atom Count22
Formal Charge0
Complexity379
Isotope Atom Count8
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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Alternative Products

CatalogName
AT1894,4'- dinitrocarbanilide（DNC)
D4599764,4'-Dimethoxybenzophenone-d8 (rings-d8)
B5919914,4'-Dihydroxybiphenyl-d8 (rings-d8)
TMID-0100-014,4'-Dichlorobenzophenone-d8
TRC-D195207-5MG4,4'-Dichlorodiphenyldichloroethylene - d8
TRC-D434187-2.5MG4,4'-Dichlorodiphenyldichloroethane - d8
sc-3110684,4'-Bipyridyl-d8
C049184,4'-dibromobiphenyl-d8
CS-C-011804,4'-Dichlorobiphenyl-d8
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