ethyl thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 45058
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(sc2c(c1)cccn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(s1)nccc2
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-6-7-4-3-5-11-9(7)14-8/h3-6H,2H2,1H3
• InChIKey: LDFDUMUSLKWQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59944-78-4
• MDL Number: MFCD07772793
• PubChem SID: 162049821
• PubChem CID: 7162091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4913988
• LogD (pH = 7.4): 2.4917798
• Log P: 2.4917846
• Molar Refractivity: 53.7518 cm^3
• Polarizability: 21.232708 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%