(E)-N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 24317
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(cc(/C=N/O)cc1)OC)OC(C)C
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OC(C)C
• InChI: InChI=1S/C11H15NO3/c1-8(2)15-10-5-4-9(7-12-13)6-11(10)14-3/h4-8,13H,1-3H3/b12-7+
• InChIKey: ZWVPRUMWJACKFV-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-isopropoxy-3-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 4-Isopropoxy-3-methoxybenzaldehyde oxime; 4-Isopropoxy-3-methoxy-benzaldehyde oxime

Database IDs

• CAS Number: 98799-36-1
• MDL Number: MFCD02256138
• PubChem SID: 160987624
• PubChem CID: 6906240

CALCULATED PROPERTIES

• Acid pKa: 8.413055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1523178
• LogD (pH = 7.4): 2.1131732
• Log P: 2.1532683
• Molar Refractivity: 58.5575 cm^3
• Polarizability: 22.300169 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%