Hexobendine
Basic information
- CAS
54-03-5- Standard SMILES
COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC- InChIKey
KRQAMFQCSAJCRH-UHFFFAOYSA-N- Molecular formula
- C30H44N2O10
- Average molar mass
- 592.7 g/mol
- Monoisotopic mass
- 592.2995956
Overview
Hexobendine is a trihydroxybenzoic acid.
Names & identifiers
- Preferred name
- Hexobendine
- IUPAC
- 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate
- English name
- hexobendine
- Molecular formula
- C30H44N2O10
- Molecular weight
- 592.68
Names & synonyms
Hexobendine54-03-5HexobendinumHexobendinaB6X4SYR93BBenzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis((methylimino)-3,1-propanediyl) esterDTXSID20202302Benzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis[(methylimino)-3,1-propanediyl] ester3-[methyl(2-{methyl[3-(3,4,5-trimethoxybenzoyloxy)propyl]amino}ethyl)amino]propyl 3,4,5-trimethoxybenzoateesobendina3-(methyl(2-(methyl(3-(3,4,5-trimethoxybenzoyloxy)propyl)amino)ethyl)amino)propyl 3,4,5-trimethoxybenzoateRefChem:788260
Show more names
HexobendinHexabendineKRQAMFQCSAJCRH-UHFFFAOYSA-NN,N'-Dimethyl-N,N'-bis[3-(3,4,5-trimethoxybenzoyloxy)propyl]ethylenediamineBenzoic acid, 3,4,5-trimethoxy-, 1,1'-[1,2-ethanediylbis[(methylimino)-3,1-propanediyl]] ester3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxyphenyl)carbonyloxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate3,4,5-trimethoxybenzoic acid 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl ester
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 21
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 684
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 75 · 75-77°
- Boiling point
- 623.321 · 623.321±48.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.52 · pKa 4.52 ± 0.01；8.47 ± 0.01(H2O,t = 25.0±0.1,I=0.1,N2)(Approximate)
- CAS DataBase Reference
- 54 · 54-03-5
- FDA UNII
- 6 X4SYR93B · B6X4SYR93B
- ATC code
- 1 DX06 · C01DX06
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationDrugs used to cause dilation of the blood vessels.
Applications
UsesVasodilator .
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Hexobendine is a trihydroxybenzoic acid.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…