Isosorbide-13C6 5-Mononitrate
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Basic information
- CAS
1217604-00-6- Standard SMILES
O=[N+]([O-])O[13C@@H]1[13CH2]O[13C@H]2[13C@@H]1O[13CH2][13C@@H]2O- InChIKey
YWXYYJSYQOXTPL-AEKYUDOOSA-N- Molecular formula
- C6H9NO6
- Average molar mass
- 197.1 g/mol
- Monoisotopic mass
- 197.06311602
Names & identifiers
- Preferred name
- Isosorbide-13C6 5-Mononitrate
- IUPAC
- [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydro(2,3,4,5-13C4)furano[3,2-b](2,3,4,5-13C4)furan-6-yl] nitrate
- English name
- Isosorbide-13C6 2-Nitrate
- Molecular formula
- C6H9NO6
- Molecular weight
- 197.09
Names & synonyms
Isosorbide-13C6 5-Mononitrate1217604-00-6Isosorbide-13C6 5-Mononitrate, 90%Isosorbide mononitrate-13C6[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydro(2,3,4,5-13C4)furano[3,2-b](2,3,4,5-13C4)furan-6-yl] nitrateDTXSID70675981Isosorbide Dinitrate Impurity 12MFCD15071256AKOS030243219HY-W777418CS-08545211,4:3,6-Dianhydro-5-O-nitro-D-(~13~C_6_)glucitol
Show more names
Elan-13C6Imdur-13C6Elantan-13C6Corangin-13C6Monosorb-13C6Monoclair-13C6Pentacard-13C6Monocedocard-13C6Isosorbide-13C6 2-NitrateIsosorbide-13C6 5-Nitrate
[(3S,3aR,6R,6aS)-3-oxidanyl-2,3,3a,5,6,6a-hexahydro(2,3,4,5-13C4)furano[3,2-b](2,3,4,5-13C4)furan-6-yl] nitrate
Database identifiers
- CAS
1217604-00-6- PubChem CID
- 46782002
- DTXSID
DTXSID70675981
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Density
- 1.567 · 1.567±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- White to Light Green
- Stability
- Hygroscopic, Moisture Sensitive
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA labelled metabolite of Isosorbide Dinitrate. Used as an antianginal.
UsesIsosorbide-13C6 2-Nitrate is a labelled metabolite of Isosorbide Dinitrate, used as an antianginal.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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