ethyl 3,6-dichloroimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 41124
• Molecular Formular: C10H8Cl2N2O2
• Molecular Mass: 259.08872
• Monoisotopic Mass: 257.99628287
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2n(c1Cl)cc(cc2)Cl
• InChI: InChI=1S/C10H8Cl2N2O2/c1-2-16-10(15)8-9(12)14-5-6(11)3-4-7(14)13-8/h3-5H,2H2,1H3
• InChIKey: HPVWUQQWDKOQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dichloroimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,6-dichloroimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: 3,6-Dichloroimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester; Ethyl 3,6-dichloroimidazo[1,2-a]pyridine-2-carboxylate; Ethyl 3,6-dichloroimidazo[1,2-a]pyridine-2-carboxylate; 3,6-二氯咪唑[1,2-a]吡啶-2-甲酸乙基酯

Database IDs

• CAS Number: 478040-91-4
• MDL Number: MFCD02186226
• PubChem SID: 162045887
• PubChem CID: 3786968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.227838
• LogD (pH = 7.4): 2.2287726
• Log P: 2.2287846
• Molar Refractivity: 61.949 cm^3
• Polarizability: 23.489471 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: 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%; 95%