methyl 3-chloroimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 77991
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n12cc(C(=O)OC)ccc1ncc2Cl
• Canonical SMILES: COC(=O)c1ccc2n(c1)c(Cl)cn2
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)6-2-3-8-11-4-7(10)12(8)5-6/h2-5H,1H3
• InChIKey: LKRLZIJHMWDMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloroimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-chloroimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: 3-Chloroimidazo[1,2-a]pyridine-6-carboxylic acid methyl ester; Methyl 3-chloroimidazo[1,2-a]pyridine-6-carboxylate; Methyl 3-chloroimidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• MDL Number: MFCD07021500
• PubChem SID: 162104377
• PubChem CID: 16413558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0213872
• LogD (pH = 7.4): 1.0812511
• Log P: 1.0820817
• Molar Refractivity: 52.7676 cm^3
• Polarizability: 19.685673 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%