2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 51256
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(n(ccn1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccn1C
• InChI: InChI=1S/C6H8N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: AGPAPZHHJYBAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-methylimidazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(1-methyl-1H-imidazol-2-yl)thio]acetic acid; 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid; 2-(1-Methyl-1H-imidazol-2-ylthio)acetic acid

Database IDs

• CAS Number: 71370-42-8
• MDL Number: MFCD02257972
• PubChem SID: 162056019
• PubChem CID: 820085

CALCULATED PROPERTIES

• Acid pKa: 3.5565076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9964777
• LogD (pH = 7.4): -2.512602
• Log P: -0.5834357
• Molar Refractivity: 42.3739 cm^3
• Polarizability: 16.241243 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.315

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%