CAS No.115956-12-2,(2alpha,6alpha,8alpha,9abeta)-Octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1H-indole-3-carboxylate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	115956-12-2
Name:	(2alpha,6alpha,8alpha,9abeta)-Octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1H-indole-3-carboxylate
Article Data:	13

Formula:	C₁₉H₂₀N₂O₃
Molecular Weight:	324.379
Synonyms:	1H-Indole-3-carboxylicacid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2a,6a,8a,9ab)-;Anemet;MDL 73147;
Density:	1.37 g/cm³
Melting Point:	278 °C
Boiling Point:	535.1 °C at 760 mmHg
Flash Point:	277.4 °C
Solubility:	soluble in water
Appearance:	white powder
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	62.40000
LogP:	2.45690

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Specification

The systematic name of Dolasetron is (2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate. With the CAS registry number 115956-12-2, it is also named as 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2alpha,6alpha,8alpha,9abeta)-. It is a drug which breaks down slowly, staying in the body for a long time.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 12.42; (6)ACD/BCF (pH 7.4): 76.85; (7)ACD/KOC (pH 5.5): 123.36; (8)ACD/KOC (pH 7.4): 763.63; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.675; (13)Molar Refractivity: 88.81 cm³; (14)Molar Volume: 236.1 cm³; (15)Polarizability: 35.2×10^-24 cm³; (16)Surface Tension: 65.2 dyne/cm; (17)Enthalpy of Vaporization: 81.15 kJ/mol; (18)Vapour Pressure: 1.58E-11 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 6; (21)Exact Mass: 324.147393; (22)MonoIsotopic Mass: 324.147393; (23)Topological Polar Surface Area: 62.4; (24)Heavy Atom Count: 24; (25)Complexity: 535; (26)Defined Atom StereoCenter Count: 2.

Uses of Dolasetron: It is a serotonin 5-HT3 receptor antagonist used to treat nausea and vomiting following chemotherapy. It is also sometimes used as an antiemetic (anti-vomiting medication) in veterinary medicine for dogs and cats. In addition, this drug is a well-tolerated drug with few side effects. The most commonly-reported side effects are headache, dizziness, and constipation.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C5CN4[C@@H]1C[C@H]5C[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
2. InChI:InChI=1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12+,13-,14-