1,3-Glyceryl dinitrate
Basic information
- CAS
623-87-0- Standard SMILES
O=[N+]([O-])OCC(O)CO[N+](=O)[O-]- InChIKey
ASIGVDLTBLZXNC-UHFFFAOYSA-N- Molecular formula
- C3H6N2O7
- Average molar mass
- 182.09 g/mol
- Monoisotopic mass
- 182.01750053
Overview
1,3-dinitroglycerol is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol.
Names & identifiers
- Preferred name
- 1,3-Glyceryl dinitrate
- IUPAC
- (2-hydroxy-3-nitrooxypropyl) nitrate
- English name
- 1,3-Dinitroglycerin
- Molecular formula
- C3H6N2O7
- Molecular weight
- 182.09
Names & synonyms
1,3-Dinitroglycerin623-87-01,3-Glyceryl dinitrate1,3-Dinitroglycerol1,3-DngGLYCEROL, 1,3-DINITRATEGlyceryl-1,3-dinitrateGlycerol-1,3-dinitrateglyceryl 1,3-dinitrate1,2,3-propanetriol 1,3-dinitrate3P3G498O9TCHEBI:18921
Show more names
1,3-GDN1,3-Dinitroglycero1,3-DINITROGLYCERINE1,3-glyceryldinitrateglycerol,1,3-dinitrate
(2-hydroxy-3-nitrooxy-propyl) nitratepropanetriol 1,3-dinitrateRefChem:6635921,2,3-Propanetriol, 1,3-dinitrate(2-hydroxy-3-nitrooxypropyl) nitrate1,2,3-Propanetriol,1,3-dinitrate2-hydroxypropane-1,3-diyl dinitrateGlyceryl Trinitrate Solution EP Impurity E
Database identifiers
- CAS
623-87-0- PubChem CID
- 12200
- DTXSID
DTXSID90862316- ChEMBL
CHEMBL1634- ChEBI
CHEBI:18921- UNII
- 3P3G498O9T
- Nikkaji
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
SpringerMaterials PropertiesOptical coefficient
LogP0.71
Vapor Pressure0.00111 [mmHg]
Physicochemical properties
- Melting point
- 26 °C · 26°C
- Boiling point
- 315.45 °C · 315.45°C (rough estimate)
- Density
- 1.523 · 1.5230
- refractive index
- 1.4715 · 1.4715 (estimate)
- Flash point
- 2 ℃ · 2℃
- storage temp.
- -20 °C · -20°C
- pka
- 12.46 · 12.46±0.20(Predicted)
- form
- liquid
- Water Solubility
- 72.7 g/L · 72.7g/L(20 ºC)
- EWG's Food Scores
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee NITRATES and NITRITES.
DOT Hazard Classification
Glycerol-1,3-dinitrate
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- wgk
- 2
- ridadr
- 0473
- risk_code
- 11-20/21/22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- hazard_class
- 1.1A
- packing_group
- II
- Hazard statements
- H225-H302+H312+H332-H319
- Precautionary statements
- P210-P280-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs used to cause dilation of the blood vessels.
Applications
Usespharmaceutical (small molecule)
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes.
Related reactions
1 records
Compound notes
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