(E)-N-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine

• ChemBase ID: 257039
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(c(ncs1)C)/C(=N/O)/C
• Canonical SMILES: C/C(=N\O)/c1scnc1C
• InChI: InChI=1S/C6H8N2OS/c1-4-6(5(2)8-9)10-3-7-4/h3,9H,1-2H3/b8-5+
• InChIKey: CVPHKJGYQNSBBU-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099557
• PubChem SID: 164312949
• PubChem CID: 15615452

CALCULATED PROPERTIES

• Acid pKa: 8.330475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4622379
• LogD (pH = 7.4): 0.41497445
• Log P: 0.4629755
• Molar Refractivity: 39.8665 cm^3
• Polarizability: 15.014931 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%