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

• ChemBase ID: 77231
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c2c(ccc1)c(c(s2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)cccn2
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-10(13)8-7(11)6-4-3-5-12-9(6)15-8/h3-5H,2,11H2,1H3
• InChIKey: HNLWHNQYBCCNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52505-46-1
• MDL Number: MFCD00173981
• PubChem SID: 162042104
• PubChem CID: 738459

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3128486
• LogD (pH = 7.4): 2.3128586
• Log P: 2.3128586
• Molar Refractivity: 58.4522 cm^3
• Polarizability: 22.366964 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%