2-{[1-(3-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 243481
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1(c(ncc1)SCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ccnc1SCC(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)14-6-5-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: NXLTVMWPJNDKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(3-methoxyphenyl)-1H-imidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06378225
• PubChem SID: 164299391
• PubChem CID: 4961714

CALCULATED PROPERTIES

• Acid pKa: 3.5079126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.032115255
• LogD (pH = 7.4): -1.5605632
• Log P: 0.562795
• Molar Refractivity: 78.934 cm^3
• Polarizability: 27.206444 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.245

Product Information

• Purity: 95%