2-(azetidin-3-yloxy)acetamide; acetic acid

• ChemBase ID: 286475
• Molecular Formular: C7H14N2O4
• Molecular Mass: 190.19706
• Monoisotopic Mass: 190.09535694
• SMILES: N1CC(OCC(=O)N)C1.C(=O)(O)C
• Canonical SMILES: NC(=O)COC1CNC1.CC(=O)O
• InChI: InChI=1S/C5H10N2O2.C2H4O2/c6-5(8)3-9-4-1-7-2-4;1-2(3)4/h4,7H,1-3H2,(H2,6,8);1H3,(H,3,4)
• InChIKey: XFSDFDHHSQJQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)acetamide; acetic acid
• IUPAC Traditional name: 2-(azetidin-3-yloxy)acetamide; acetic acid
• Synonyms: 2-(azetidin-3-yloxy)acetamide; acetic acid

Database IDs

• MDL Number: MFCD21602815
• PubChem SID: 180672006
• PubChem CID: 73994873

CALCULATED PROPERTIES

• Acid pKa: 15.822189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4643846
• LogD (pH = 7.4): -2.7821865
• Log P: -1.6805712
• Molar Refractivity: 31.3449 cm^3
• Polarizability: 12.694801 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.16

Product Information

• Purity: 95%