3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 262426
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(n(ccn1)C)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nccn1C
• InChI: InChI=1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-2-6(10)11/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: JKKIPPPFLUDUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-methylimidazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09738265
• PubChem SID: 164318336
• PubChem CID: 16791468

CALCULATED PROPERTIES

• Acid pKa: 3.9336514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4335177
• LogD (pH = 7.4): -1.9877607
• Log P: -0.19536708
• Molar Refractivity: 46.9749 cm^3
• Polarizability: 18.064016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%