Xanthinol Nicotinate
Basic information
- CAS
437-74-1- Standard SMILES
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1- InChIKey
GEPMAHVDJHFBJI-UHFFFAOYSA-N- Molecular formula
- C19H26N6O6
- Average molar mass
- 434.4 g/mol
- Monoisotopic mass
- 434.19138257
Overview
A vasodilator used in peripheral vascular disorders and insufficiency. It may cause gastric discomfort and hypotension.
Names & identifiers
- Preferred name
- Xanthinol Nicotinate
- IUPAC
- 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
- English name
- Xanthinol nicotinate
- Molecular formula
- C19H26N6O6
- Molecular weight
- 434.45
Names & synonyms
Xanthinol nicotinateXANTHINOL NIACINATE437-74-1SadamineNicotinate de xantinolNicotinato de xantinolXanthinolium nicotinicumXantinoli nicotinasXantinolo nicotinatoNSC-113217DTXSID00237438G60H12X2D
Show more names
xavinvedrinsk331asadamincontamexteonicolangiominstenalgilcomplamincomplamex
DTXCID103743ComplamineKomplaminComplamin retNiacinate, XanthinolNicotinate, XantinolNicotinate, XanthinolRefChem:195114
Database identifiers
- CAS
437-74-1- PubChem CID
- 9912
- DTXSID
DTXSID0023743- ChEMBL
CHEMBL1560089- UNII
- 8G60H12X2D
- EC Number
- 207-115-7
Properties
Computed structural properties
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 548
Experimental & physicochemical properties
Solubility>65.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 180 ° · 180°
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Water (Slightly)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 250 mg/mL · Water: 250 mg/mL (575.44 mM)
- InChI
- InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
- InChIKey
- GEPMAHVDJHFBJI-UHFFFAOYSA-N
- SMILES
- C12C(=O)N(C(=O)N(C)C=1N=CN2CC(O)CN(C)CCO)C.C1(C(=O)O)C=NC=CC=1
- CAS DataBase Reference
- 437 · 437-74-1(CAS DataBase Reference)
- FDA UNII
- 8 G60H12X2D · 8G60H12X2D
- ATC code
- 4 AD02 · C04AD02
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
Other Safety InformationIMAP assessments - 3-Pyridinecarboxylic acid, compound with 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1): Human health tier I assessment
Safety data
- wgk
- 2
- rtecs
- QT1500000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationDrugs used to cause dilation of the blood vessels.
Applications
UsesSedative, Hypnotic
UsesXanthinol Nicotinate is a therapeutic agent that acts as a vasodilator.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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