benzyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride

• ChemBase ID: 240772
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: C1(C2CC(C1N)CC2)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: O=C(C1C2CCC(C1N)C2)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO2.ClH/c16-14-12-7-6-11(8-12)13(14)15(17)18-9-10-4-2-1-3-5-10;/h1-5,11-14H,6-9,16H2;1H
• InChIKey: KOZPRJVBEUWLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• Synonyms: benzyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22392214
• PubChem SID: 164296682
• PubChem CID: 71756627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8312138
• LogD (pH = 7.4): 0.019880183
• Log P: 2.1665282
• Molar Refractivity: 69.0176 cm^3
• Polarizability: 27.73149 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%