(Z)-N-{1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 258742
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c1(cc(c(cc1)OCCOC)OC)/C(=N\O)/C
• Canonical SMILES: COCCOc1ccc(cc1OC)/C(=N\O)/C
• InChI: InChI=1S/C12H17NO4/c1-9(13-14)10-4-5-11(12(8-10)16-3)17-7-6-15-2/h4-5,8,14H,6-7H2,1-3H3/b13-9-
• InChIKey: PLRRKXIAYZAXDU-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylidene}hydroxylamine
• Synonyms: (Z)-N-{1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylidene}hydroxylamine

Database IDs

• MDL Number: MFCD09943310
• PubChem SID: 164314652
• PubChem CID: 28203410

CALCULATED PROPERTIES

• Acid pKa: 8.495998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1774526
• LogD (pH = 7.4): 1.1447079
• Log P: 1.178055
• Molar Refractivity: 64.2524 cm^3
• Polarizability: 24.850624 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%