Basic information
- CAS
97380-32-0- Standard SMILES
O=[N+]([O-])c1ccc(NC2CC(CO)C(O)C(O)C2O)cc1- InChIKey
JXUGHMBEWUEHHW-UHFFFAOYSA-N- Molecular formula
- C13H18N2O6
- Average molar mass
- 298.29 g/mol
- Monoisotopic mass
- 298.1164863
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-(4-nitrophenyl)validamine
- IUPAC
- 4-(hydroxymethyl)-6-(4-nitroanilino)cyclohexane-1,2,3-triol
- English name
- N-(4-nitrophenyl)validamine
- Molecular formula
- C13H18N2O6
- Molecular weight
- 298.29
Names & synonyms
N-(4-Nitrophenyl)validamine97380-32-0RefChem:1621984-(hydroxymethyl)-6-(4-nitroanilino)cyclohexane-1,2,3-triolValidamine Impurity 3DTXSID10913950D-Chiro-inositol, 1,5,6-trideoxy-5-(hydroxymethyl)-1-((4-nitrophenyl)amino)-, (5alpha)-
Database identifiers
- CAS
97380-32-0- PubChem CID
- 196334
- DTXSID
DTXSID10913950
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Boiling point
- 542.991 · 542.991±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.547 · 1.547±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.849 · 13.849±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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