9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

• ChemBase ID: 68927
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: C12CC(CC(CCC1)N2C)N
• Canonical SMILES: NC1CC2CCCC(C1)N2C
• InChI: InChI=1S/C9H18N2/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6,10H2,1H3
• InChIKey: HTZWHTQVHWHSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
• IUPAC Traditional name: 9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
• Synonyms: 9-methyl-9-azabicyclo[3.3.1]nonan-3-amine; Endo-3-Amine-9-methyl-9-azabicyclo[3,3,1]nonane; β-3-Amino-9-methyl-9-azabicyclo[3.3.1]nonane; Granisetron Impurity E (free base); endo-9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine (Granisetron Impurity E)

Database IDs

• CAS Number: 76272-56-5
• MDL Number: MFCD16855018; MFCD07374273
• PubChem SID: 162034657
• PubChem CID: 14403175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.6339045
• LogD (pH = 7.4): -3.6139734
• Log P: 0.37124753
• Molar Refractivity: 46.8523 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetine; DMSO; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil
• Hydrophobicity(logP): 0.267

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - M288600

Granisetron impurity E. An intermediate of Granisetron.

REFERENCES

• McCallum, R., et al.: Drugs, 36, 652 (1988)
• Kaumann, A., et al.: Br. J. Pharmacol., 100, 879 (1988)
• Mohr, K., et al.: Pharmacol. Toxicol., 70, 198 (1988)
• Van, W.A., et al.: Nucl. Med. Biol., 21, 41 (1988)
• Mize, A., et al.: Brain Res., 836, 229 (1988)