ethyl 5-aminoimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 64957
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1ccc2n(c1N)cc(n2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)cccc2N
• InChI: InChI=1S/C10H11N3O2/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7/h3-6H,2,11H2,1H3
• InChIKey: SDHJUHBOHSJBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-aminoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-aminoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: Ethyl 5-amino-1H-imidazo[1,2-a]pyridine-2-carboxylate; Ethyl 5-aminoimidazo[1,2-a]pyridine-2-carboxylate hydrate; 5-Aminoimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester; Ethyl 5-aminoimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• CAS Number: 1000017-97-9
• MDL Number: MFCD22989346; MFCD09842618
• PubChem SID: 162030696
• PubChem CID: 26369194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55063486
• LogD (pH = 7.4): 0.56585205
• Log P: 0.5660497
• Molar Refractivity: 56.292 cm^3
• Polarizability: 20.727322 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C

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

Product Information

• Purity: 95%; 95+%