Dimethyl[2-(1-phenyl-1-(2-pyridyl)ethoxy)ethyl]amine, butanedioic acid
Basic information
- CAS
562-10-7- Standard SMILES
C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1.O=C([O-])CCC(=O)O- InChIKey
KBAUFVUYFNWQFM-UHFFFAOYSA-N- Molecular formula
- C21H28N2O5
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.199822
Overview
See also: Donormil (preferred).
Names & identifiers
- Preferred name
- Dimethyl[2-(1-phenyl-1-(2-pyridyl)ethoxy)ethyl]amine, butanedioic acid
- IUPAC
- dimethyl-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]azanium;4-hydroxy-4-oxobutanoate
- English name
- Doxylamine succinate
- Molecular formula
- C21H28N2O5
- Molecular weight
- 388.46
Names & synonyms
dimethyl[2-(1-phenyl-1-(2-pyridyl)ethoxy)ethyl]amine, butanedioic acidSBB057413AKOS024366248ST50999670unisomdecaprynhoggarnalsadormgittalunsedaplusmereprineDoxylaMineSuccinat
Show more names
Decapryn succinateDOXYLAMINE SUCCINATE
Database identifiers
- CAS
562-10-7- PubChem CID
- 43833352
Properties
Computed structural properties
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Melting point
- 95 · 95-98C
- Flash point
- 9 ℃ · 9℃
- storage temp.
- 2 · 2-8°C
- solubility
- Very soluble in water, freely soluble in ethanol (96 per cent).
- form
- Solid
- color
- White to Off-White
- Stability
- Stable, but may be light sensitive. Incompatible with strong oxidizing agents, acids, bases.
- InChI
- InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
- InChIKey
- KBAUFVUYFNWQFM-UHFFFAOYSA-N
- SMILES
- C(C)(OCCN(C)C)(C1=NC=CC=C1)C1C=CC=CC=1.C(C(=O)O)CC(=O)O
- LogP
- 2.519 · 2.519 (est)
- CAS DataBase Reference
- 562 · 562-10-7(CAS DataBase Reference)
- FDA 21 CFR
- 341.12 · 341.12
- FDA UNII
- 9 BI9B5YI2 · V9BI9B5YI2
- IARC
- 3 · 3 (Vol. 79) 2001
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
- wgk
- 2
- rtecs
- US9275000
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 2933399090
- Toxicity
- LD50 in mice, rabbits (mg/kg): 470, 250 orally; 62, 49 i.v.; in mice, male rats, female rats (mg/kg): 460, 440, 445 s.c. (Brown, Werner)
- risk_code
- 22-36/37/38-20/21/22-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,F
- safety_code
- 26-36/37-45-16-7
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSTOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Usesantihistaminic, hypnotic
UsesDoxylamine succinate salt has been used as a therapeutic drug to check developmental toxicity.
UsesH1 Histamine receptor antagonist. Antihistaminic; sedative; hypnotic.
General DescriptionThe acid succinate salt (bisuccinate)of doxylamine, 2-[ -[2-(dimethylamino)ethoxy]- -methylbenzyl]pyridine bisuccinate (Decapryn Succinate), isa white to creamy-white powder with a characteristic odor.It is soluble in water (1:1), alcohol (1:2), and chloroform(1:2). A 1% solution has a pH of about 5.Doxylamine succinate is comparable in potency todiphenhydramine. It is indicated for the relief of seasonalrhinitis symptoms, but is also used as a nighttime sedative.Concurrent use of alcohol and other CNS depressantsshould be avoided.
General DescriptionWhite or creamy white powder. pH (1% aqueous solution) between 4.9 and 5.1.
Additional notes
DefinitionChEBI: Doxylamine succinate is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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