(2-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 41331
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c1(n(c(cn1)CO)C)SCCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCSc1ncc(n1C)CO
• InChI: InChI=1S/C14H18N2O3S/c1-16-11(10-17)9-15-14(16)20-8-7-19-13-5-3-12(18-2)4-6-13/h3-6,9,17H,7-8,10H2,1-2H3
• InChIKey: UIFLHTFWCKPCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-3-methylimidazol-4-yl)methanol
• Synonyms: (2-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

Database IDs

• MDL Number: MFCD00215158
• PubChem SID: 162046094
• PubChem CID: 2763905

CALCULATED PROPERTIES

• Acid pKa: 14.425775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7030815
• LogD (pH = 7.4): 1.7693354
• Log P: 1.7702633
• Molar Refractivity: 80.0537 cm^3
• Polarizability: 30.909447 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%