2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 50417
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C(Cc2ccccc2)N)CC(C1)O
• Canonical SMILES: NC(C(=O)N1CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-11(6-9-4-2-1-3-5-9)12(16)14-7-10(15)8-14/h1-5,10-11,15H,6-8,13H2
• InChIKey: LFVXINNUOAXXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
• Synonyms: 2-Amino-1-(3-hydroxy-1-azetidinyl)-3-phenyl-1-propanone

Database IDs

• MDL Number: MFCD13562990
• PubChem SID: 162055180
• PubChem CID: 22610289

CALCULATED PROPERTIES

• Acid pKa: 14.755683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4753027
• LogD (pH = 7.4): -0.78131497
• Log P: -0.08383531
• Molar Refractivity: 60.7254 cm^3
• Polarizability: 24.001915 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false