8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate hydrochloride

• ChemBase ID: 815810
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: Cl.c1(C(=O)OC2CC3N(C(C2)CC3)C)ccccc1
• Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C15H19NO2.ClH/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11;/h2-6,12-14H,7-10H2,1H3;1H
• InChIKey: MMAGCXHWOMQWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate hydrochloride
• IUPAC Traditional name: tropacocaine hydrochloride
• Synonyms: ENDO-BENZOIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 55623-27-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8132996
• LogD (pH = 7.4): 0.5813364
• Log P: 2.5288606
• Molar Refractivity: 70.4158 cm^3
• Polarizability: 27.707336 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%