1,5-diazabicyclo[3.2.2]nonane-6-carboxylic acid dihydrochloride

• ChemBase ID: 244522
• Molecular Formular: C8H16Cl2N2O2
• Molecular Mass: 243.13084
• Monoisotopic Mass: 242.05888312
• SMILES: C1(N2CCN(C1)CCC2)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CN2CCCN1CC2.Cl.Cl
• InChI: InChI=1S/C8H14N2O2.2ClH/c11-8(12)7-6-9-2-1-3-10(7)5-4-9;;/h7H,1-6H2,(H,11,12);2*1H
• InChIKey: YHTQXQYGADMLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diazabicyclo[3.2.2]nonane-6-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1,5-diazabicyclo[3.2.2]nonane-6-carboxylic acid dihydrochloride
• Synonyms: 1,5-diazabicyclo[3.2.2]nonane-6-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22628541
• PubChem SID: 164300432
• PubChem CID: 71757527

CALCULATED PROPERTIES

• Acid pKa: 0.83380765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.117769
• LogD (pH = 7.4): -3.1166615
• Log P: -3.114604
• Molar Refractivity: 44.7645 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: 239 - 241°C
• Hydrophobicity(logP): -0.292

Product Information

• Purity: 95%