methyl imidazo[1,2-a]pyridine-7-carboxylate

• ChemBase ID: 51912
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12n(ccc(c1)C(=O)OC)ccn2
• Canonical SMILES: COC(=O)c1ccn2c(c1)ncc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-2-4-11-5-3-10-8(11)6-7/h2-6H,1H3
• InChIKey: KYHRVKMXYXBEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyridine-7-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyridine-7-carboxylate
• Synonyms: Methyl imidazo[1,2-a]pyridine-7-carboxylate; Imidazo[1,2-a]pyridine-7-carboxylic methyl ester; Methyl imidazo[1,2-a]pyridine-7-carboxylate; 7-(Methoxycarbonyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 86718-01-6
• MDL Number: MFCD09910350
• PubChem SID: 162056675
• PubChem CID: 15096964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15193897
• LogD (pH = 7.4): 0.7402063
• Log P: 0.7630264
• Molar Refractivity: 47.9617 cm^3
• Polarizability: 17.730944 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C; 133-135°C; 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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%