Basic information
- CAS
121054-06-6- Standard SMILES
CN(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1- InChIKey
VACCKVAFFPKLAN-NJMOVEGISA-N- Molecular formula
- C13H17NO7
- Average molar mass
- 299.28 g/mol
- Monoisotopic mass
- 299.10050188
Overview
metabolite of N,N-dimethylaniline
Names & identifiers
- Preferred name
- N-methylaniline N-glucuronide
- IUPAC
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(N-methylanilino)oxyoxane-2-carboxylic acid
- English name
- N-methylaniline N-glucuronide
- Molecular formula
- C13H17NO6
- Molecular weight
- 283.28
Names & synonyms
N-MamglN-Methylaniline N-glucuronide121054-06-6RefChem:163793(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(N-methylanilino)oxyoxane-2-carboxylic acidDTXSID009236491-O-[Methyl(phenyl)amino]hexopyranuronic acid1-O-[methyl(phenyl)amino]-D-glucopyranuronic acid
Database identifiers
- CAS
121054-06-6- PubChem CID
- 129346
- DTXSID
DTXSID00923649
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 544.866 · 544.866±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.577 · 2.577±0.70(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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