2,5-bis[(dimethylamino)methyl]cyclopentan-1-one dihydrochloride

• ChemBase ID: 55386
• Molecular Formular: C11H24Cl2N2O
• Molecular Mass: 271.22706
• Monoisotopic Mass: 270.12656876
• SMILES: C1CC(C(=O)C1CN(C)C)CN(C)C.Cl.Cl
• Canonical SMILES: CN(CC1CCC(C1=O)CN(C)C)C.Cl.Cl
• InChI: InChI=1S/C11H22N2O.2ClH/c1-12(2)7-9-5-6-10(11(9)14)8-13(3)4;;/h9-10H,5-8H2,1-4H3;2*1H
• InChIKey: HLEFOJSIGRNIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis[(dimethylamino)methyl]cyclopentan-1-one dihydrochloride
• IUPAC Traditional name: 2,5-bis[(dimethylamino)methyl]cyclopentan-1-one dihydrochloride
• Synonyms: 2,5-Bis[(dimethylamino)methyl]cyclopentanone dihydrochloride

Database IDs

• CAS Number: 13290-51-2
• MDL Number: MFCD01210808
• PubChem SID: 162060149
• PubChem CID: 9838326

CALCULATED PROPERTIES

• Acid pKa: 18.003593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.1951146
• LogD (pH = 7.4): -1.8478663
• Log P: 0.9855489
• Molar Refractivity: 59.7984 cm^3
• Polarizability: 23.39022 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false