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Nicotinuric Acid-d4

CAT: 0572-TRC-N433502-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N433502-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216737-36-8
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[2H]c1nc([2H])c(C(=O)NCC(=O)O)c([2H])c1[2H]
Molecular Formula
C8 2H4 H4 N2 O3
Molecular Weight
184.19
InChI
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D
Additionnal Information
IUPAC name: 2-[(2,4,5,6-tetradeuteriopyridine-3-carbonyl)amino]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Nicotinuric Acid-d4
CAS Number1216737-36-8
PubChem CID46782479
IUPAC Name2-[(2,4,5,6-tetradeuteriopyridine-3-carbonyl)amino]acetic acid
Molecular FormulaC8H8N2O3
Molecular Weight184.19
XLogP-0.4
Topological Polar Surface Area79.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity206
SMILES
[2H]C1=C(C(=C(N=C1[2H])[2H])C(=O)NCC(=O)O)[2H]
InChI
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D
InChIKey
ZBSGKPYXQINNGF-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of Nicotinuric Acid-d4
CAS: 1216737-36-8
CID: 46782479
Formula: C8H8N2O3
MW: 184.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.19
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass184.07859911
Monoisotopic Mass184.07859911
Topological Polar Surface Area79.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity206
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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sc-219372Nicotinuric Acid-d4
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HY-113353R-01Nicotinuric acid (Standard)

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