N-[3-(hydroxyimino)-2-methylbutan-2-yl]hydroxylamine; acetic acid

• ChemBase ID: 73779
• Molecular Formular: C7H16N2O4
• Molecular Mass: 192.21294
• Monoisotopic Mass: 192.111007
• SMILES: N(=C(\C)/C(C)(NO)C)\O.O=C(C)O
• Canonical SMILES: CC(=O)O.O/N=C(/C(NO)(C)C)\C
• InChI: InChI=1S/C5H12N2O2.C2H4O2/c1-4(6-8)5(2,3)7-9;1-2(3)4/h7-9H,1-3H3;1H3,(H,3,4)
• InChIKey: ZYPDLTYCTRZVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxyimino)-2-methylbutan-2-yl]hydroxylamine; acetic acid
• IUPAC Traditional name: N-[3-(hydroxyimino)-2-methylbutan-2-yl]hydroxylamine; acetic acid
• Synonyms: 2-(Hydroxyamino)-3-(hydroxyimino)-2-methylbutane acetate; 2-Hydroxyamino-3-hydroxyimino-2-methylbutane acetic acid salt

Database IDs

• CAS Number: 306934-82-7
• MDL Number: MFCD00168316; MFCD01763587
• PubChem SID: 162038698
• PubChem CID: 5708681

CALCULATED PROPERTIES

• Acid pKa: 9.161822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.29670158
• LogD (pH = 7.4): 0.29425454
• Log P: 0.30179843
• Molar Refractivity: 44.8408 cm^3
• Polarizability: 13.5356045 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C

Safety Information

• Storage Warning: Irritant