2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 253298
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n12c(nc(c1)CSCC(=O)O)ccc(c2)C
• Canonical SMILES: OC(=O)CSCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C11H12N2O2S/c1-8-2-3-10-12-9(5-13(10)4-8)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: OEMCOZVHEFNSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD09040431
• PubChem SID: 164309208
• PubChem CID: 16227742

CALCULATED PROPERTIES

• Acid pKa: 3.8541753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56130934
• LogD (pH = 7.4): -1.5498705
• Log P: -0.5132283
• Molar Refractivity: 64.2815 cm^3
• Polarizability: 24.166512 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%