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

• ChemBase ID: 253226
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c2n(cc1CSCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CSCc1nc2n(c1)cccc2
• InChI: InChI=1S/C10H10N2O2S/c13-10(14)7-15-6-8-5-12-4-2-1-3-9(12)11-8/h1-5H,6-7H2,(H,13,14)
• InChIKey: ZMUBWOVMXFJDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00973983
• PubChem SID: 164309136
• PubChem CID: 5144032

CALCULATED PROPERTIES

• Acid pKa: 3.9636655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0285172
• LogD (pH = 7.4): -2.2048876
• Log P: -0.9526894
• Molar Refractivity: 59.2403 cm^3
• Polarizability: 22.408659 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%