3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one

• ChemBase ID: 50418
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1(C(=O)CCN)CC(C1)O
• Canonical SMILES: NCCC(=O)N1CC(C1)O
• InChI: InChI=1S/C6H12N2O2/c7-2-1-6(10)8-3-5(9)4-8/h5,9H,1-4,7H2
• InChIKey: CXWISQYTNLGJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562991
• PubChem SID: 162055181
• PubChem CID: 53409663

CALCULATED PROPERTIES

• Acid pKa: 14.755848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0059648
• LogD (pH = 7.4): -3.7832267
• Log P: -2.0719132
• Molar Refractivity: 36.3119 cm^3
• Polarizability: 14.451455 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false