N,N-dimethylazetidin-3-amine dihydrochloride

• ChemBase ID: 50407
• Molecular Formular: C5H14Cl2N2
• Molecular Mass: 173.08406
• Monoisotopic Mass: 172.05340382
• SMILES: N1CC(N(C)C)C1.Cl.Cl
• Canonical SMILES: CN(C1CNC1)C.Cl.Cl
• InChI: InChI=1S/C5H12N2.2ClH/c1-7(2)5-3-6-4-5;;/h5-6H,3-4H2,1-2H3;2*1H
• InChIKey: DHXXDTCOJUYKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylazetidin-3-amine dihydrochloride
• IUPAC Traditional name: N,N-dimethylazetidin-3-amine dihydrochloride
• Synonyms: N,N-Dimethyl-3-azetidinamine dihydrochloride; N,N-dimethylazetidin-3-amine dihydrochloride

Database IDs

• CAS Number: 124668-49-1
• MDL Number: MFCD09264378
• PubChem SID: 162055170
• PubChem CID: 22121220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4676962
• LogD (pH = 7.4): -2.3706105
• Log P: -0.28599182
• Molar Refractivity: 30.4137 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%