5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid hydrochloride

• ChemBase ID: 254901
• Molecular Formular: C10H11ClN2O3S
• Molecular Mass: 274.72394
• Monoisotopic Mass: 274.0178909
• SMILES: c1(n(ccn1)C)SCc1oc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1nccn1C.Cl
• InChI: InChI=1S/C10H10N2O3S.ClH/c1-12-5-4-11-10(12)16-6-7-2-3-8(15-7)9(13)14;/h2-5H,6H2,1H3,(H,13,14);1H
• InChIKey: UBUUBEAFXHDQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-{[(1-methylimidazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid hydrochloride
• Synonyms: 5-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-2-furoic acid hydrochloride

Database IDs

• MDL Number: MFCD09863846
• PubChem SID: 164310811
• PubChem CID: 42933724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20465896
• LogD (pH = 7.4): -1.6796247
• Log P: 0.25097737
• Molar Refractivity: 60.4821 cm^3
• Polarizability: 22.687317 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.111544

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%