2,8-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 43427
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n12c(c(nc1c(ccc2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc2n1cccc2C
• InChI: InChI=1S/C10H10N2O2/c1-6-4-3-5-12-8(10(13)14)7(2)11-9(6)12/h3-5H,1-2H3,(H,13,14)
• InChIKey: CAFXSRDUIAZBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2,8-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 2,8-Dimethylimidazo[1,2-a]pyridine-3-carboxylic acid; 2,8-Dimethylimidazo[1,2-a]pyridine-3-carboxylic acid; 2,8-Dimethylimidazo[1,2-a]pyridine-3-carboxylicacid; 2,8-二甲基咪唑(1,2-a)吡啶-3-羧酸

Database IDs

• CAS Number: 874605-59-1
• MDL Number: MFCD00269632
• PubChem SID: 162048190
• PubChem CID: 2736259

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.5552568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96022964
• LogD (pH = 7.4): -2.2930179
• Log P: -0.5982338
• Molar Refractivity: 52.7028 cm^3
• Polarizability: 19.17559 Å^3
• Polar Surface Area: 54.6 Å^2

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C

Safety Information

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

Product Information

• Purity: >95%; 98%