1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one

• ChemBase ID: 40911
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: N1(C(=O)C(C1)(C)C)c1cc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)N1CC(C1=O)(C)C
• InChI: InChI=1S/C13H13NO/c1-4-10-6-5-7-11(8-10)14-9-13(2,3)12(14)15/h1,5-8H,9H2,2-3H3
• InChIKey: BJWAUDVSOZEORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one
• IUPAC Traditional name: 1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one
• Synonyms: 3,3-Dimethyl-1-(3-ethynylphenyl)azetan-2-one; 3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetidine; 3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetane; 3-(3,3-Dimethyl-2-oxoazetidin-1-yl)phenylacetylene; 3,3-Dimethyl-1-(3-ethynylphenyl)azetidin-2-one; 1-(3-Ethynylphenyl)-3,3-dimethyl-2-azetanone

Database IDs

• CAS Number: 886361-64-4
• MDL Number: MFCD06200947
• PubChem SID: 162045674
• PubChem CID: 2763711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2631998
• LogD (pH = 7.4): 2.2631998
• Log P: 2.2631998
• Molar Refractivity: 56.425 cm^3
• Polarizability: 22.580605 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%