4-(azetidin-3-yl)morpholine dihydrochloride

• ChemBase ID: 50411
• Molecular Formular: C7H16Cl2N2O
• Molecular Mass: 215.12074
• Monoisotopic Mass: 214.0639685
• SMILES: C1NCC1N1CCOCC1.Cl.Cl
• Canonical SMILES: O1CCN(CC1)C1CNC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O.2ClH/c1-3-10-4-2-9(1)7-5-8-6-7;;/h7-8H,1-6H2;2*1H
• InChIKey: KTTHNJILQSHJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-3-yl)morpholine dihydrochloride
• IUPAC Traditional name: 4-(azetidin-3-yl)morpholine dihydrochloride
• Synonyms: 4-(3-Azetidinyl)morpholine dihydrochloride

Database IDs

• CAS Number: 178312-50-0
• MDL Number: MFCD11617823
• PubChem SID: 162055174
• PubChem CID: 22061326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6760812
• LogD (pH = 7.4): -2.5702949
• Log P: -0.5044923
• Molar Refractivity: 39.4882 cm^3
• Polarizability: 15.91041 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false