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

• ChemBase ID: 18170
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(nc2n(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-5-10-4-2-1-3-7(10)9-6/h1-5H,(H,11,12)
• InChIKey: WQLJLPDGSLZYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: Imidazo[1,2-a]pyridine-2-carboxylic acid; Imidazo[1,2-a]pyridine-2-carboxylic acid hydrate; Imidazo[1,2-a]pyridine-7-carboxylic acid hydrate

Database IDs

• CAS Number: 64951-08-2; 648423-85-2
• MDL Number: MFCD17171427; MFCD03419462; MFCD22989343
• PubChem SID: 160981477
• PubChem CID: 2062168

CALCULATED PROPERTIES

• Acid pKa: 2.012073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2515572
• LogD (pH = 7.4): -2.5424895
• Log P: -0.78894603
• Molar Refractivity: 42.8206 cm^3
• Polarizability: 15.66232 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234°C; 242 - 244°C; 248-251°C
• Hydrophobicity(logP): 1.733

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%