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

• ChemBase ID: 89687
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c2n(cccc2)c(c1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14(18)13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H,(H,17,18)
• InChIKey: WJWJFXUNWPMQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 2-Phenylimidazo[1,2-a]pyridine-3-carboxylic acid; 2-Phenylimidazo[1,2-a]pyridine-3-carboxylic acid; 2-苯基咪唑[1,2-a]吡啶-3-羧酸

Database IDs

• CAS Number: 123533-41-5
• MDL Number: MFCD00269226
• PubChem SID: 162076550
• PubChem CID: 2737144

CALCULATED PROPERTIES

• Acid pKa: 2.6412356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40181175
• LogD (pH = 7.4): -0.98955315
• Log P: 1.3883517
• Molar Refractivity: 67.8343 cm^3
• Polarizability: 26.579643 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%