4-[(4-methoxyphenyl)methyl]azetidin-2-one

• ChemBase ID: 238099
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(=O)NC(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1CC(=O)N1
• InChI: InChI=1S/C11H13NO2/c1-14-10-4-2-8(3-5-10)6-9-7-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)
• InChIKey: BDPDLMKBUJZWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]azetidin-2-one
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methyl]azetidin-2-one
• Synonyms: 4-[(4-methoxyphenyl)methyl]azetidin-2-one

Database IDs

• MDL Number: MFCD22375338
• PubChem SID: 164294009
• PubChem CID: 71756089

CALCULATED PROPERTIES

• Acid pKa: 14.204117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0469596
• LogD (pH = 7.4): 1.0469595
• Log P: 1.0469596
• Molar Refractivity: 53.0039 cm^3
• Polarizability: 20.689205 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%