imidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 92883
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c2n(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-5-9-7-3-1-2-4-10(6)7/h1-5H,(H,11,12)
• InChIKey: DOGXPDFZEQXZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: imidazo[1,2-a]pyridine-3-carboxylic acid; 3-Carboxyimidazo[1,2-a]pyridine; Imidazo[1,2-a]pyridine-3-carboxylic acid 97%

Database IDs

• CAS Number: 6200-60-8
• MDL Number: MFCD01720458
• PubChem SID: 162079581
• PubChem CID: 73142

CALCULATED PROPERTIES

• Acid pKa: 2.679606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2867094
• LogD (pH = 7.4): -2.789841
• Log P: -0.8533081
• Molar Refractivity: 43.0701 cm^3
• Polarizability: 15.660921 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 195.5-197°C
• Hydrophobicity(logP): 1.513

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%