3-amino-1-(4-fluorophenyl)azetidin-2-one hydrochloride

• ChemBase ID: 248900
• Molecular Formular: C9H10ClFN2O
• Molecular Mass: 216.6399032
• Monoisotopic Mass: 216.04656885
• SMILES: N1(C(=O)C(C1)N)c1ccc(cc1)F.Cl
• Canonical SMILES: NC1CN(C1=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H9FN2O.ClH/c10-6-1-3-7(4-2-6)12-5-8(11)9(12)13;/h1-4,8H,5,11H2;1H
• InChIKey: ZEJGLXYIFQAUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluorophenyl)azetidin-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-fluorophenyl)azetidin-2-one hydrochloride
• Synonyms: 3-amino-1-(4-fluorophenyl)azetidin-2-one hydrochloride

Database IDs

• PubChem SID: 164304810
• PubChem CID: 71758610

CALCULATED PROPERTIES

• Acid pKa: 15.772501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7157665
• LogD (pH = 7.4): -0.07384736
• Log P: 0.33402568
• Molar Refractivity: 45.3893 cm^3
• Polarizability: 17.540766 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%