2-methoxy-4-[(methoxyimino)methyl]phenol

• ChemBase ID: 170738
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1cc(c(cc1/C=N/OC)OC)O
• Canonical SMILES: CO/N=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H11NO3/c1-12-9-5-7(6-10-13-2)3-4-8(9)11/h3-6,11H,1-2H3
• InChIKey: TWLUCZWNLUUHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(methoxyimino)methyl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(methoxyimino)methyl]phenol
• Synonyms: 4-Hydroxy-3-methoxybenzaldehyde O-Methyloxime

Database IDs

• CAS Number: 93249-67-3
• PubChem SID: 164226648
• PubChem CID: 5463617

CALCULATED PROPERTIES

• Acid pKa: 9.493223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6096741
• LogD (pH = 7.4): 1.6084584
• Log P: 1.6119521
• Molar Refractivity: 49.3901 cm^3
• Polarizability: 18.558666 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Viscous Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H946070

Capsaicin intermediate, as a possible carcinogen.

REFERENCES

• Joda, N., et al.: J. Pharmacol. Exp. Ther., 181, 512 (1972)