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

• ChemBase ID: 101906
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C1(/C(=N\O)/CCCC1)(NO)C.C(=O)(O)C
• 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)/b8-6-
• InChIKey: HHQTUSFJTYKFGJ-PHZXCRFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13785-66-5
• MDL Number: MFCD00168347
• PubChem SID: 162088479
• PubChem CID: 5718724

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

Product Information

• Purity: 97%