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Doxylamine succinate

  • Name Doxylamine succinate
  • EINECS209-228-7
  • CAS No. 562-10-7
  • Density1.043 g/cm3
  • PSA99.96000
  • LogP2.85910
  • SolubilityN/A
  • Melting Point103 - 108oC
  • FormulaC17H22N2O.C4H6O4
  • Boiling Point364.9 °C at 760 mmHg
  • Molecular Weight388.464
  • Flash Point174.5 °C
  • Transport InformationN/A
  • Appearancewhite to light cream powder
  • Safety26-36/37
  • Risk Codes22-36/37/38
  • Molecular Structure
    Molecular Structure of 562-10-7 (Doxylamine succinate)
  • Hazard SymbolsHarmfulXn
  • SynonymsHarmfulXn
  • Article Data3

Doxylamine succinate 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.

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