9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one dihydrate hydrochloride

• ChemBase ID: 154352
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.O.O.Cl
• Canonical SMILES: O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C.O.O.Cl
• 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
• InChIKey: VRSLTNZJOUZKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one dihydrate hydrochloride
• IUPAC Traditional name: ondansetron dihydrate hydrochloride
• Synonyms: 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one dihydrate hydrochloride; 1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one hydrochloride; GR 38032F; Ondansetron hydrochloride dihydrate

Database IDs

• CAS Number: 103639-04-9
• MDL Number: MFCD00374371
• PubChem SID: 162248491
• PubChem CID: 59774

CALCULATED PROPERTIES

• Acid pKa: 15.385697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3377254
• LogD (pH = 7.4): 2.1069536
• Log P: 2.349965
• Molar Refractivity: 86.7795 cm^3
• Polarizability: 34.021282 Å^3
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL
• Apperance: white powder
• Hydrophobicity(logP): 2.716

Safety Information

• RTECS: FE6375500
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C18H19N3O · HCl · 2H2O

DETAILS

Sigma Aldrich - O3639

Biochem/physiol Actions
5-HT3 serotonin receptor antagonist