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

• ChemBase ID: 280263
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12c(C(=O)O)cccn1c(cn2)CN1CCCC1
• Canonical SMILES: OC(=O)c1cccn2c1ncc2CN1CCCC1
• InChI: InChI=1S/C13H15N3O2/c17-13(18)11-4-3-7-16-10(8-14-12(11)16)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,17,18)
• InChIKey: BENZRRRONHXMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD09702292
• PubChem SID: 180665794
• PubChem CID: 16228928

CALCULATED PROPERTIES

• Acid pKa: 2.9560862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0579195
• LogD (pH = 7.4): -2.0722919
• Log P: -2.0468233
• Molar Refractivity: 69.1538 cm^3
• Polarizability: 25.63227 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.421

Product Information

• Purity: 95%