(E)-N-[4-amino-1-(thiophen-2-yl)butylidene]hydroxylamine hydrochloride

• ChemBase ID: 250745
• Molecular Formular: C8H13ClN2OS
• Molecular Mass: 220.71962
• Monoisotopic Mass: 220.04371173
• SMILES: c1(/C(=N/O)/CCCN)sccc1.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1cccs1.Cl
• InChI: InChI=1S/C8H12N2OS.ClH/c9-5-1-3-7(10-11)8-4-2-6-12-8;/h2,4,6,11H,1,3,5,9H2;1H/b10-7+
• InChIKey: YZEQNVZLKFBRTD-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[4-amino-1-(thiophen-2-yl)butylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: (E)-N-[4-amino-1-(thiophen-2-yl)butylidene]hydroxylamine hydrochloride
• Synonyms: (1E)-4-amino-1-thien-2-ylbutan-1-one oxime hydrochloride

Database IDs

• MDL Number: MFCD07685905
• PubChem SID: 164306655
• PubChem CID: 16263137

CALCULATED PROPERTIES

• Acid pKa: 9.179048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9606638
• LogD (pH = 7.4): -1.3499142
• Log P: 0.096856
• Molar Refractivity: 49.9865 cm^3
• Polarizability: 19.296358 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%
• Salt Data: HCl