6-methylimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 18506
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-6-2-3-8-10-7(9(12)13)5-11(8)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: RFSQTKHVHYSKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-Methylimidazo[1,2-a]pyridine-2-carboxylic acid; 6-(Trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid hydrate; 6-Methylimidazo[1,2-a]pyridine-2-carboxylic acid; 6-Methyl-imidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 80353-93-1
• MDL Number: MFCD22682819; MFCD03425068
• PubChem SID: 160981813
• PubChem CID: 2759863

CALCULATED PROPERTIES

• Acid pKa: 2.014328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6516709
• LogD (pH = 7.4): -1.9471782
• Log P: -0.3506291
• Molar Refractivity: 47.8618 cm^3
• Polarizability: 17.416533 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-253°C

Safety Information

• Storage Warning: 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

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - CBR00218

Other Notes
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Legal Information
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