(E)-N-[1-(dimethyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine

• ChemBase ID: 256883
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1(c(nc(s1)C)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1sc(nc1C)C)\C
• InChI: InChI=1S/C7H10N2OS/c1-4-7(5(2)9-10)11-6(3)8-4/h10H,1-3H3/b9-5+
• InChIKey: DIPWSCBGTZZHJI-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(dimethyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(dimethyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
• Synonyms: (1E)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone oxime

Database IDs

• MDL Number: MFCD10044431
• PubChem SID: 164312793
• PubChem CID: 11252255

CALCULATED PROPERTIES

• Acid pKa: 9.012236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5854229
• LogD (pH = 7.4): 0.57558507
• Log P: 0.5860402
• Molar Refractivity: 44.3072 cm^3
• Polarizability: 16.764063 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%