1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 90440
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1(c(cnc1SC)C(=O)O)Cc1ccccc1
• Canonical SMILES: CSc1ncc(n1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C12H12N2O2S/c1-17-12-13-7-10(11(15)16)14(12)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: IZYNFRZAKQERPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-benzyl-2-(methylsulfanyl)imidazole-4-carboxylic acid
• Synonyms: 1-Benzyl-2-(methylthio)-1H-imidazole-5-carboxylic acid; 1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 403479-30-1
• MDL Number: MFCD04974044
• PubChem SID: 162077248
• PubChem CID: 2795485

CALCULATED PROPERTIES

• Acid pKa: 2.3875227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.551907
• LogD (pH = 7.4): -0.7214183
• Log P: 2.0005739
• Molar Refractivity: 67.888 cm^3
• Polarizability: 25.748257 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%