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| CAS No.: | 562-10-7 |
|---|---|
| Name: | Doxylamine succinate |
| Molecular Structure: | |
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|
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| Formula: | C17H22N2O.C4H6O4 |
| Molecular Weight: | 388.464 |
| Synonyms: | 2-[[.alpha.-(2-Dimethylamino)ethoxy]-.alpha.-methylbenzyl]pyridine succinate;2-Dimethylaminoethoxyphenylmethyl-2-picoline succinate (1:1);butanedioic acid; N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine;Doxylamine succinate (1:1);Unisom;Phenyl2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether succinate;(Dimethylamino)ethoxy-methyl-benzyl-pyridine succinate;Pyridine, 2-[.alpha.-[2- (dimethylamino)ethoxy]-.alpha.-methylbenzyl]-, succinate (1:1);Doxylamine hydrogen succinate;Gittalun;Hoggar N;Pyridine, 2-(alpha-(2-(dimethylamino)ethoxy)-alpha-methylbenzyl)-, succinate (1:1);2-Dimethylaminoethoxyphenylmethyl-2-picoline succinate;Butanedioic acid, compd. with N, N-dimethyl-2-[1-phenyl-1- (2-pyridinyl)ethoxy]ethanamine (1:1); |
| EINECS: | 209-228-7 |
| Density: | 1.043 g/cm3 |
| Melting Point: | 103 - 108oC |
| Boiling Point: | 364.9 °C at 760 mmHg |
| Flash Point: | 174.5 °C |
| Appearance: | white to light cream powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 99.96000 |
| LogP: | 2.85910 |
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Specification
The Doxylamine succinate, with the CAS registry number 562-10-7, is also known as 2-Dimethylaminoethoxyphenylmethyl-2-picoline succinate (1:1). It belongs to the product categories of Antagonists; Histaminergics; Neurotransmitters. Its EINECS registry number is 209-228-7. This chemical's molecular formula is C21H28N2O5 and molecular weight is 388.46. Its IUPAC name is called butanedioic acid; N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine. This chemical's classification codes are Antihistaminic; Drug / Therapeutic Agent; Histamine Agents; Histamine Antagonists; Histamine H1 antagonists; Mutation data; Neurotransmitter Agents; Reproductive Effect; Tumor data.
Physical properties of Doxylamine succinate: (1)ACD/LogP: 2.52; (2)ACD/LogD (pH 5.5): -0.38; (3)ACD/LogD (pH 7.4): 1.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.05; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 23.74; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 6; (11)Flash Point: 174.5 °C; (12)Enthalpy of Vaporization: 61.11 kJ/mol; (13)Boiling Point: 364.9 °C at 760 mmHg; (14)Vapour Pressure: 1.63E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O
(2)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)
(3)InChIKey: KBAUFVUYFNWQFM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 62mg/kg (62mg/kg) | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. | |
| mouse | LD50 | oral | 470mg/kg (470mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. |
| mouse | LD50 | subcutaneous | 460mg/kg (460mg/kg) | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. | |
| rabbit | LD50 | intravenous | 49mg/kg (49mg/kg) | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. | |
| rabbit | LD50 | oral | 250mg/kg (250mg/kg) | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. | |
| rat | LD50 | subcutaneous | 440mg/kg (440mg/kg) | Journal of Laboratory and Clinical Medicine. Vol. 33, Pg. 325, 1948. | |
| rat | LDLo | oral | 600mg/kg (600mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FOOD INTAKE (ANIMAL) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 37, Pg. 311, 1948. |