methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride

• ChemBase ID: 291813
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: Cl.COC(=O)C12CCC(N)(CC1)CC2
• Canonical SMILES: COC(=O)C12CCC(CC1)(CC2)N.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,11H2,1H3;1H
• InChIKey: PLYVYQNMLHQMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride
• Synonyms: Methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride

Database IDs

• CAS Number: 135908-43-9
• MDL Number: MFCD09839322
• PubChem SID: 180677344
• PubChem CID: 67216420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0371199
• LogD (pH = 7.4): -1.8636539
• Log P: 0.993269
• Molar Refractivity: 49.202 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%