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| CAS No.: | 103639-04-9 |
|---|---|
| Name: | Ondansetron hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C18H24ClN3O3 |
| Molecular Weight: | 365.85 |
| 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; |
| EINECS: | 600-465-5 |
| Density: | 1.27 g/cm3 |
| Melting Point: | 231-232oC |
| Boiling Point: | 546 °C at 760 mmHg |
| Flash Point: | 284 °C |
| Appearance: | White crystal powder |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 25-36/37/38 |
| Safety: | 45-37/39-26 |
| Transport Information: | UN 2811 |
| PSA: | 58.28000 |
| LogP: | 3.80190 |
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Specification
The 4H-Carbazol-4-one,1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-,hydrochloride, hydrate (1:1:2) with CAS registry number of 103639-04-9 is also known as Ondansetron hydrochloride. The IUPAC name is 9-Methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one dihydrate hydrochloride. It belongs to classification codes of Anti-anxiety agent; Anti-anxiety agents; Anti-anxiety agents; Antischizophrenic. In addition, the formula is C18H24ClN3O3 and the molecular weight is 365.85. This chemical is a white crystal powder and it is used for the treatment of vomit induced by chemotherapy, radiotherapy or surgery.
Physical properties about 4H-Carbazol-4-one,1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-,hydrochloride, hydrate (1:1:2) are: (1)ACD/LogP: 2.07; (2)ACD/LogD (pH 5.5): 0.19; (3)ACD/LogD (pH 7.4): 1.72; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 9.85; (6)ACD/KOC (pH 5.5): 4.16; (7)ACD/KOC (pH 7.4): 141.97; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Flash Point: 284 °C; (11)Enthalpy of Vaporization: 82.5 kJ/mol; (12)Boiling Point: 546 °C at 760 mmHg; (13)Vapour Pressure: 5.62E-12 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Furthermore, it is toxic if swallowed. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.O.O.Cl
2. InChI: InChI=1S/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
3. InChIKey: VRSLTNZJOUZKLX-UHFFFAOYSA-N