3-[(3,5-dimethoxyphenyl)methyl]azetidine hydrochloride

• ChemBase ID: 234958
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: N1CC(Cc2cc(cc(c2)OC)OC)C1.Cl
• Canonical SMILES: COc1cc(CC2CNC2)cc(c1)OC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-14-11-4-9(3-10-7-13-8-10)5-12(6-11)15-2;/h4-6,10,13H,3,7-8H2,1-2H3;1H
• InChIKey: YFDVQUDDPYSADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethoxyphenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(3,5-dimethoxyphenyl)methyl]azetidine hydrochloride
• Synonyms: 3-[(3,5-dimethoxyphenyl)methyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD22056347
• PubChem SID: 164290868
• PubChem CID: 71755400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7934256
• LogD (pH = 7.4): -1.330405
• Log P: 1.43791
• Molar Refractivity: 59.6286 cm^3
• Polarizability: 23.44859 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%