3-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)propanoic acid

• ChemBase ID: 253355
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c2n(cc1CSCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCSCc1nc2n(c1)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-11(15)4-6-16-8-9-7-13-5-2-1-3-10(13)12-9/h1-3,5,7H,4,6,8H2,(H,14,15)
• InChIKey: QNLRSUZEBNCAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({imidazo[1,2-a]pyridin-2-ylmethyl}sulfanyl)propanoic acid
• Synonyms: 3-[(imidazo[1,2-a]pyridin-2-ylmethyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD09040465
• PubChem SID: 164309265
• PubChem CID: 16227777

CALCULATED PROPERTIES

• Acid pKa: 4.0612984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5492702
• LogD (pH = 7.4): -1.7321029
• Log P: -0.47530213
• Molar Refractivity: 63.8413 cm^3
• Polarizability: 24.240042 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%