3-(3,5-dimethoxyphenoxy)azetidine hydrochloride

• ChemBase ID: 238295
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(cc(cc(c1)OC)OC)OC1CNC1.Cl
• Canonical SMILES: COc1cc(OC2CNC2)cc(c1)OC.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-13-8-3-9(14-2)5-10(4-8)15-11-6-12-7-11;/h3-5,11-12H,6-7H2,1-2H3;1H
• InChIKey: ONRUTMWAXKODOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(3,5-dimethoxyphenoxy)azetidine hydrochloride
• Synonyms: 3-(3,5-dimethoxyphenoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD22375367
• PubChem SID: 164294205
• PubChem CID: 71756138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8116883
• LogD (pH = 7.4): -0.15353638
• Log P: 1.0240707
• Molar Refractivity: 55.8732 cm^3
• Polarizability: 22.366678 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%