ethyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 118175
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(sc2c1CCN(C2)CC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)CC
• InChI: InChI=1S/C12H18N2O2S/c1-3-14-6-5-8-9(7-14)17-11(13)10(8)12(15)16-4-2/h3-7,13H2,1-2H3
• InChIKey: HLWOSVMLHPRGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-ethyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate; 2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01556818
• PubChem SID: 162098641
• PubChem CID: 2323085

CALCULATED PROPERTIES

• Acid pKa: 17.646313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12802882
• LogD (pH = 7.4): 1.8892903
• Log P: 2.5715754
• Molar Refractivity: 70.183 cm^3
• Polarizability: 26.338736 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Partition Coefficient: 1.314
• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%; 95+%