3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid dihydrochloride

• ChemBase ID: 282350
• Molecular Formular: C8H16Cl2N2O2
• Molecular Mass: 243.13084
• Monoisotopic Mass: 242.05888312
• SMILES: C1(C(=O)O)(CN2CCC1CC2)N.Cl.Cl
• Canonical SMILES: OC(=O)C1(N)CN2CCC1CC2.Cl.Cl
• InChI: InChI=1S/C8H14N2O2.2ClH/c9-8(7(11)12)5-10-3-1-6(8)2-4-10;;/h6H,1-5,9H2,(H,11,12);2*1H
• InChIKey: UKLLGPQXKKACOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid dihydrochloride
• Synonyms: 3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD20441628
• PubChem SID: 180667881
• PubChem CID: 54595433

CALCULATED PROPERTIES

• Acid pKa: 1.7082956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2713282
• LogD (pH = 7.4): -3.0224915
• Log P: -3.0269156
• Molar Refractivity: 44.0135 cm^3
• Polarizability: 17.597128 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.2

Product Information

• Purity: 95%