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4-Nitrobenzoic acid-d4

CAT: 0804-HY-Y0607S-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0607S-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Nitrobenzoic acid-d4 is the deuterium labeled 4-Nitrobenzoic acid. 4-Nitrobenzoic acid is a nitroaromatic compound that can be used in the synthesis of other active compounds. 4-Nitrobenzoic acid is also an inhibitor agent, which can be used for the recognition of the Mycobacterium tuberculosis complex and differentiation from non-tuberculous mycobacteria[1].
CAS Number
171777-66-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Bacterial; Drug Intermediate; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Field of Research
Infection
Solubility
10 mM in DMSO
Smiles
O=C(O)C1=C([2H])C([2H])=C([N+]([O-])=O)C([2H])=C1[2H]
Molecular Formula
C7HD4NO4
Molecular Weight
171.14
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Nitrobenzoic Acid-d4
CAS Number171777-66-5
PubChem CID10397231
IUPAC Name2,3,5,6-tetradeuterio-4-nitrobenzoic acid
Molecular FormulaC7H5NO4
Molecular Weight171.14
XLogP1.9
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity190
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/i1D,2D,3D,4D
InChIKey
OTLNPYWUJOZPPA-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrobenzoic Acid-d4
CAS: 171777-66-5
CID: 10397231
Formula: C7H5NO4
MW: 171.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.14
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass171.04696462
Monoisotopic Mass171.04696462
Topological Polar Surface Area83.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity190
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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