(E)-N-[(4-butoxy-3-methoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 231976
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(ccc(c1)/C=N/O)OCCCC)OC
• Canonical SMILES: CCCCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C12H17NO3/c1-3-4-7-16-11-6-5-10(9-13-14)8-12(11)15-2/h5-6,8-9,14H,3-4,7H2,1-2H3/b13-9+
• InChIKey: RECLEGUQTFXNDS-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-butoxy-3-methoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-butoxy-3-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 4-Butoxy-3-methoxy-benzaldehyde oxime

Database IDs

• CAS Number: 2411-34-9
• MDL Number: MFCD02256112
• PubChem SID: 164287886
• PubChem CID: 6905704

CALCULATED PROPERTIES

• Acid pKa: 8.229017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7026336
• LogD (pH = 7.4): 2.6439629
• Log P: 2.7037845
• Molar Refractivity: 63.2637 cm^3
• Polarizability: 24.138573 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%