2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide

• ChemBase ID: 149370
• Molecular Formular: C4H9IN2S
• Molecular Mass: 244.09713
• Monoisotopic Mass: 243.9531173
• SMILES: CSC1=NCCN1.I
• Canonical SMILES: CSC1=NCCN1.I
• InChI: InChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
• InChIKey: PZZRSEUDGCFXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide
• Synonyms: 2-Methylsulfanyl-4,5-dihydro-1H-imidazole hydrogen iodide; 2-Methylthio-2-imidazoline hydriodide; 3-Methylthio-4,5-dihydroimidazole Hydroiodide; 2-Methylthio-2-imidazoline Monohydroiodide; 2-Methylmercapto-4,5-dihydroimidazole Hydroiodide; 2-(Methylthio)imidazolinium Iodide; 2-Methylthio-2-imidazoline, Hydroiodide; 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide; 2-甲硫基-2-咪唑啉 氢碘酸盐

Database IDs

• CAS Number: 5464-11-9
• EC Number: 226-756-3
• MDL Number: MFCD00005181
• PubChem SID: 24849778; 162243537
• PubChem CID: 12221228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.601529
• LogD (pH = 7.4): -0.5159319
• Log P: 0.74322104
• Molar Refractivity: 32.2667 cm^3
• Polarizability: 12.321223 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 144 - 146°C; 144-146 °C(lit.)
• Hydrophobicity(logP): -0.947

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C4H8N2S · HI

DETAILS

Sigma Aldrich - 158844

Application
Reactant for synthesis of: Aurora and epidermal growth factor receptor kinase inhibitors1 Spiro-piperidine inhibitors against influenza A virus2 Galegine analogues for aided weight loss in mice3 Guanidinyl pyrrolidines as bifunctional catalysts for enantioselective conjugate additions to cyclic enones4 Carbonic anhydrase inhibitors5 Small molecule CXCR4 antagonists6
Packaging
25 g in glass bottle