(E)-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine

• ChemBase ID: 256965
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: c1(sc(nc1C)C(C)(C)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1sc(nc1C)C(C)(C)C)\C
• InChI: InChI=1S/C10H16N2OS/c1-6-8(7(2)12-13)14-9(11-6)10(3,4)5/h13H,1-5H3/b12-7+
• InChIKey: XJQHTPYTEOSMGK-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099536
• PubChem SID: 164312875
• PubChem CID: 42958964

CALCULATED PROPERTIES

• Acid pKa: 9.194563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.385244
• LogD (pH = 7.4): 2.3786836
• Log P: 2.3855767
• Molar Refractivity: 58.0096 cm^3
• Polarizability: 22.260218 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%