1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride

• ChemBase ID: 154006
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: Cn1c2ccccc2c(n1)C(=O)N[C@H]1C[C@H]2CCC[C@@H](C1)N2C.Cl
• Canonical SMILES: CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C.Cl
• InChI: InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-
• InChIKey: QYZRTBKYBJRGJB-WQTKJZBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride
• IUPAC Traditional name: granisetron hydrochloride
• Synonyms: 1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide hydrochloride; Granisetron hydrochloride; 1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide 盐酸盐; Granisetron 盐酸盐

Database IDs

• CAS Number: 107007-99-8
• MDL Number: MFCD01747034
• PubChem SID: 162248145
• PubChem CID: 6918003

CALCULATED PROPERTIES

• Acid pKa: 14.750399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3230767
• LogD (pH = 7.4): 0.2712485
• Log P: 1.8768568
• Molar Refractivity: 101.8257 cm^3
• Polarizability: 35.897053 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white to off-white solid
• Melting Point: 284.0-290.0 °C

Safety Information

• RTECS: NK7882200
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H24N4O · HCl

DETAILS

Sigma Aldrich - G3796

Biochem/physiol Actions
Granisetron hydrochloride is a serotonin 5-HT3 receptor antagonist and antiemetic.