4-[(azetidin-3-yl)methyl]morpholine dihydrochloride

• ChemBase ID: 797697
• Molecular Formular: C8H18Cl2N2O
• Molecular Mass: 229.14732
• Monoisotopic Mass: 228.07961857
• SMILES: Cl.Cl.C1COCCN1CC1CNC1
• Canonical SMILES: O1CCN(CC1)CC1CNC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O.2ClH/c1-3-11-4-2-10(1)7-8-5-9-6-8;;/h8-9H,1-7H2;2*1H
• InChIKey: SDQMFPIXWOKLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(azetidin-3-yl)methyl]morpholine dihydrochloride
• IUPAC Traditional name: 4-(azetidin-3-ylmethyl)morpholine dihydrochloride
• Synonyms: 4-(Azetidin-3-ylMethyl)Morpholine dihydrochloride

Database IDs

• CAS Number: 1323155-31-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.529699
• LogD (pH = 7.4): -3.4225152
• Log P: -0.5104735
• Molar Refractivity: 44.3754 cm^3
• Polarizability: 17.75141 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%