2-({1-[4-(propan-2-yl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid

• ChemBase ID: 244759
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(n(c2ccc(cc2)C(C)C)ccn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccn1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: BDXOPQHGGOHVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[4-(propan-2-yl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: {[1-(4-isopropylphenyl)imidazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(4-isopropylphenyl)-1H-imidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06382856
• PubChem SID: 164300669
• PubChem CID: 4961804

CALCULATED PROPERTIES

• Acid pKa: 3.745765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.601246
• LogD (pH = 7.4): -0.0012341094
• Log P: 2.1332664
• Molar Refractivity: 86.6616 cm^3
• Polarizability: 30.116758 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%