N-[2-(hydroxyimino)-1-methylcyclohexyl]hydroxylamine; acetic acid

• ChemBase ID: 74090
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: N(=C\1/CCCCC1(C)NO)/O.O=C(C)O
• Canonical SMILES: CC(=O)O.O/N=C/1\CCCCC1(C)NO
• InChI: InChI=1S/C7H14N2O2.C2H4O2/c1-7(9-11)5-3-2-4-6(7)8-10;1-2(3)4/h9-11H,2-5H2,1H3;1H3,(H,3,4)
• InChIKey: HHQTUSFJTYKFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxyimino)-1-methylcyclohexyl]hydroxylamine; acetic acid
• IUPAC Traditional name: N-[2-(hydroxyimino)-1-methylcyclohexyl]hydroxylamine; acetic acid
• Synonyms: 2-(Hydroxyamino)-2-methylcyclohexanone oxime acetate; 2-(hydroxyamino)-2-methylcyclohexan-1-one oxime acetate

Database IDs

• CAS Number: 13785-66-5
• MDL Number: MFCD00559264; MFCD00168347
• PubChem SID: 162039009
• PubChem CID: 6364837

CALCULATED PROPERTIES

• Acid pKa: 11.286437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0546418
• LogD (pH = 7.4): 1.0609922
• Log P: 1.0611308
• Molar Refractivity: 52.1895 cm^3
• Polarizability: 16.48282 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C

Safety Information

• Storage Warning: Irritant