2-{[(propan-2-ylidene)amino]oxy}acetic acid

• ChemBase ID: 158968
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: N(=C(C)C)OCC(=O)O
• Canonical SMILES: OC(=O)CON=C(C)C
• InChI: InChI=1S/C5H9NO3/c1-4(2)6-9-3-5(7)8/h3H2,1-2H3,(H,7,8)
• InChIKey: JZHMMFMMAKFDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propan-2-ylidene)amino]oxy}acetic acid
• IUPAC Traditional name: [(propan-2-ylideneamino)oxy]acetic acid
• Synonyms: Isopropylidenaminyloxy-acetic Acid; Isopropylideneaminooxy-acetic Acid; Acetone CarboxymethoximeDISCONTINUED

Database IDs

• CAS Number: 5382-89-8
• PubChem SID: 162253103
• PubChem CID: 79344

CALCULATED PROPERTIES

• Acid pKa: 3.888441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6839727
• LogD (pH = 7.4): -3.2674303
• Log P: -0.38966626
• Molar Refractivity: 30.5834 cm^3
• Polarizability: 11.984476 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Off-White Crystalline Solid