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

• ChemBase ID: 235432
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(c(sc2c1CCNC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCNC2
• InChI: InChI=1S/C10H14N2O2S/c1-2-14-10(13)8-6-3-4-12-5-7(6)15-9(8)11/h12H,2-5,11H2,1H3
• InChIKey: PVISNLMZGPDDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD01680496
• PubChem SID: 164291342
• PubChem CID: 212359

CALCULATED PROPERTIES

• Acid pKa: 17.647697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0614564
• LogD (pH = 7.4): 0.5618163
• Log P: 1.8317195
• Molar Refractivity: 60.1397 cm^3
• Polarizability: 22.674284 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%