8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate

• ChemBase ID: 103926
• Molecular Formular: C15H17Cl2NO2
• Molecular Mass: 314.20698
• Monoisotopic Mass: 313.06363415
• SMILES: CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(Cl)c1
• Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3
• InChIKey: MNJNPLVXBISNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
• Synonyms: MDL 72222; 3-TROPANYL-3,5-DICHLOROBENZOATE

Database IDs

• CAS Number: 40796-97-2
• PubChem SID: 162090764
• PubChem CID: 1683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40197468
• LogD (pH = 7.4): 1.8115344
• Log P: 3.73695
• Molar Refractivity: 80.0254 cm^3
• Polarizability: 31.48485 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: DG7580000

DETAILS

MP Biomedicals - 02153592

5-HT3 serotonin antagonist