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Ondansetron hydrochloride(CAS No. 103639-04-9)

Ondansetron hydrochloride C18H24ClN3O3 (cas 103639-04-9) Molecular Structure

103639-04-9 Structure

Identification and Related Records

【Name】
Ondansetron hydrochloride
【CAS Registry number】
103639-04-9
【Synonyms】
4H-Carbazol-4-one,1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-,monohydrochloride, dihydrate (9CI)
Ondansetron hydrochloride dihydrate
【Molecular Formula】
C18H24ClN3O3 (Products with the same molecular formula)
【Molecular Weight】
329.82
【Inchi】
InChI=1/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2
【Canonical SMILES】
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
【MOL File】
103639-04-9.mol

Chemical and Physical Properties

【Appearance】
white crystal powder
【Density】
1.27 g/cm3
【Melting Point】
231-232 C
【Boiling Point】
546 oC at 760 mmHg
【Vapour】
1.47E-12mmHg at 25°C
【Flash Point】
546 oC at 760 mmHg
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:293.36296 [g/mol]
Molecular Formula:C18H19N3O
XLogP3-AA:2.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:293.152812
MonoIsotopic Mass:293.152812
Topological Polar Surface Area:39.8
Heavy Atom Count:22
Formal Charge:0
Complexity:440
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:4
Effective Rotor Count:2.6
Conformer Sampling RMSD:0.6
CID Conformer Count:18

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R25
【Safety Statements 】
S45
【Safety】

Hazard Codes:?ToxicT,IrritantXi
Risk Statements: 25-36/37/38
R26:Very toxic by inhalation.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 45-37/39-26
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S37/39:Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2811
RTECS: FE6375500

【Transport】
UN 2811
【Specification】

? 4H-Carbazol-4-one,1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-,hydrochloride, hydrate (1:1:2) ,?its cas register number is 103639-04-9. It also can be called?(+-)-2,3-Dihydro-9-methyl-3-((2-methylimidazol-1-yl)methyl)carbazol-4(1H)-one monohydrochloride dihydrate ; 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, monohydrochloride, (+-)-, dihydrate ; Ondansetron HCl ; Ondansetron hydrochloride ;?Ondansetron hydrochloride dihydrate ; UNII-NMH84OZK2B .

Biomedical Effects and Toxicity

【Biological Activity】
Selective 5-HT 3 receptor antagonist (K i = 6.16 nM). Antiemetic; prevents emesis induced by cytotoxic drugs and radiation.
【Pharmacological Action】
- Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.
- Drugs used to prevent NAUSEA or VOMITING.
- Agents, usually topical, that relieve itching (pruritus).
- Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus.
- Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.

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