(E)-N-[4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butylidene]hydroxylamine hydrochloride

• ChemBase ID: 250746
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c12cc(/C(=N/O)/CCCN)ccc1OCCCO2.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1ccc2c(c1)OCCCO2.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c14-6-1-3-11(15-16)10-4-5-12-13(9-10)18-8-2-7-17-12;/h4-5,9,16H,1-3,6-8,14H2;1H/b15-11+
• InChIKey: QUKZSHFXOHYIDZ-KRWCAOSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: (E)-N-[4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butylidene]hydroxylamine hydrochloride
• Synonyms: (1E)-4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one oxime hydrochloride

Database IDs

• MDL Number: MFCD07686066
• PubChem SID: 164306656
• PubChem CID: 16264410

CALCULATED PROPERTIES

• Acid pKa: 8.411739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2585664
• LogD (pH = 7.4): -1.2498662
• Log P: -0.35098764
• Molar Refractivity: 68.9194 cm^3
• Polarizability: 26.780676 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%
• Salt Data: HCl