3-methyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride

• ChemBase ID: 66866
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: C12CN(CC(CC1)N2)C.Cl.Cl
• Canonical SMILES: CN1CC2CCC(C1)N2.Cl.Cl
• InChI: InChI=1S/C7H14N2.2ClH/c1-9-4-6-2-3-7(5-9)8-6;;/h6-8H,2-5H2,1H3;2*1H
• InChIKey: CFPCKNVBSYLJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride
• IUPAC Traditional name: 3-methyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride
• Synonyms: 3-Methyl-3,8-diaza-bicyclo[3.2.1]octane dihydrochloride; 3-Methyl-3,8-diaza-bicyclo-[3.2.1]octane dihydrochloride

Database IDs

• CAS Number: 52407-92-8
• MDL Number: MFCD05664036
• PubChem SID: 162032602
• PubChem CID: 22924350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0528932
• LogD (pH = 7.4): -2.4990132
• Log P: 0.17957272
• Molar Refractivity: 37.6249 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%