1,7-diazabicyclo[2.2.1]heptane dihydrochloride

• ChemBase ID: 259021
• Molecular Formular: C5H12Cl2N2
• Molecular Mass: 171.06818
• Monoisotopic Mass: 170.03775375
• SMILES: N1N2CCC1CC2.Cl.Cl
• Canonical SMILES: C1CN2NC1CC2.Cl.Cl
• InChI: InChI=1S/C5H10N2.2ClH/c1-3-7-4-2-5(1)6-7;;/h5-6H,1-4H2;2*1H
• InChIKey: OQGPQFTYFNLBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diazabicyclo[2.2.1]heptane dihydrochloride
• IUPAC Traditional name: 1,7-diazabicyclo[2.2.1]heptane dihydrochloride
• Synonyms: 1,7-diazabicyclo[2.2.1]heptane dihydrochloride

Database IDs

• MDL Number: MFCD09971743
• PubChem SID: 164314931
• PubChem CID: 43423991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1865752
• LogD (pH = 7.4): -0.8152628
• Log P: -0.8077075
• Molar Refractivity: 38.968 cm^3
• Polarizability: 11.334585 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%