Sumatriptan succinate

The Sumatriptan succinate with CAS registry number of 103628-48-4 is also known as 1-[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide succinate. The IUPAC name is Butanedioic acid; 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide. It belongs to product categories of Indoles and derivatives; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sumatriptan; Serotonin receptor. In addition, the formula is C₁₈H₂₇N₃O₆S and the molecular weight is 413.49. This chemical is a white crystalline powder and it is used as a serotonin 5HT1-receptor agonist.

Physical properties about Sumatriptan succinate are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 254.8 °C; (13)Enthalpy of Vaporization: 76.57 kJ/mol; (14)Boiling Point: 497.7 °C at 760 mmHg; (15)Vapour Pressure: 4.83E-10 mmHg at 25 °C.

Preparation of Sumatriptan succinate: it is prepared by reaction of 4-hydrazino-N-methyl, benzyl sulfonamide hydrochloride and 4,4-dimethoxy-N, N-dimethyl-butylamine. The reaction needs catalysts polyphosphoric acid and sodium dihydrogen phosphate. Isopropyl ether and acetone are used as the recrystallization solvents. At last, product is obtained by condensation, rearrangement, cyclization. The yield is about 12.7%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O
2. InChI: InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,
19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,
15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
3. InChIKey: PORMUFZNYQJOEI-UHFFFAOYSA-N

The toxicity data is as follows: