6-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride

• ChemBase ID: 244524
• Molecular Formular: C8H16Cl2N2O2
• Molecular Mass: 243.13084
• Monoisotopic Mass: 242.05888312
• SMILES: N12C(C(=O)O)CN(CC1C)CC2.Cl.Cl
• Canonical SMILES: OC(=O)C1CN2CCN1C(C2)C.Cl.Cl
• InChI: InChI=1S/C8H14N2O2.2ClH/c1-6-4-9-2-3-10(6)7(5-9)8(11)12;;/h6-7H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: WLZXURQGVOTGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride
• Synonyms: 6-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22628542
• PubChem SID: 164300434
• PubChem CID: 71757529

CALCULATED PROPERTIES

• Acid pKa: 3.0918267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7497559
• LogD (pH = 7.4): -2.7649703
• Log P: -2.749258
• Molar Refractivity: 44.3179 cm^3
• Polarizability: 17.597128 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%