ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate

• ChemBase ID: 64665
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c1c(c(c2sccc2n1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)scc2
• InChI: InChI=1S/C10H8ClNO2S/c1-2-14-10(13)6-5-12-7-3-4-15-9(7)8(6)11/h3-5H,2H2,1H3
• InChIKey: BMGRDHCUAJOXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
• IUPAC Traditional name: ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
• Synonyms: Ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate

Database IDs

• CAS Number: 83179-01-5
• MDL Number: MFCD08234993
• PubChem SID: 162030404
• PubChem CID: 15565869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.981762
• LogD (pH = 7.4): 2.981778
• Log P: 2.9817781
• Molar Refractivity: 58.4479 cm^3
• Polarizability: 23.809057 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%