azetidin-3-ylmethanamine dihydrochloride

• ChemBase ID: 235644
• Molecular Formular: C4H12Cl2N2
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: N1CC(C1)CN.Cl.Cl
• Canonical SMILES: NCC1CNC1.Cl.Cl
• InChI: InChI=1S/C4H10N2.2ClH/c5-1-4-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
• InChIKey: QQAHPBUCLORFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-ylmethanamine dihydrochloride; (azetidin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: azetidin-3-ylmethanamine dihydrochloride
• Synonyms: azetidin-3-ylmethanamine dihydrochloride

Database IDs

• CAS Number: 221095-80-3
• MDL Number: MFCD10565803
• PubChem SID: 164291554
• PubChem CID: 22121283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -7.1190987
• LogD (pH = 7.4): -5.3346553
• Log P: -1.1076014
• Molar Refractivity: 25.2316 cm^3
• Polarizability: 10.427217 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.551

Product Information

• Purity: 95%; 95+%; 97%