2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 253359
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12c(C(=O)O)cccn1cc(n2)CN1CCCC1
• Canonical SMILES: OC(=O)c1cccn2c1nc(c2)CN1CCCC1
• InChI: InChI=1S/C13H15N3O2/c17-13(18)11-4-3-7-16-9-10(14-12(11)16)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
• InChIKey: IGLXARCHGFRGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD09383934
• PubChem SID: 164309269
• PubChem CID: 16227782

CALCULATED PROPERTIES

• Acid pKa: 3.3252084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8791667
• LogD (pH = 7.4): -1.9726605
• Log P: -1.8805671
• Molar Refractivity: 68.7541 cm^3
• Polarizability: 25.632574 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%