Nicotinamide-d4 N-Oxide (d4 Major)
Basic information
- CAS
1246817-64-0- Standard SMILES
[2H]c1c([2H])c([2H])[n+]([O-])c([2H])c1C(N)=O- InChIKey
USSFUVKEHXDAPM-RHQRLBAQSA-N- Molecular formula
- C6H6N2O2
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06803442
Overview
See also: Nicotinamide N-oxide (annotation moved to).
Names & identifiers
- Preferred name
- Nicotinamide-d4 N-Oxide (d4 Major)
- IUPAC
- 2,4,5,6-tetradeuterio-1-oxidopyridin-1-ium-3-carboxamide
- English name
- Nicotinamide-d4 N-Oxide
- Molecular formula
- C6H6N2O2
- Molecular weight
- 138.12404
Names & synonyms
1246817-64-0Nicotinamide-d4 N-Oxide (d4 Major)NICOTINAMIDE-D4 N-OXIDE1-Oxo(~2~H_4_)-1lambda~5~-pyridine-3-carboxamide2,4,5,6-tetradeuterio-1-oxidopyridin-1-ium-3-carboxamide3-carbamoyl(?H?)pyridin-1-ium-1-olateDTXSID50858174Acotiamide Impurity 63Nicotinamide-d4 N-Oxide_x0000_ (d4 Major)
Database identifiers
- CAS
1246817-64-0- PubChem CID
- 71750996
- DTXSID
DTXSID50858174
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 200 °C · >200°C (dec.)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
UsesA labelled metabolite of Nicotinamide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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