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

• ChemBase ID: 35423
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(c(sc2c1CCN(C2)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)C
• InChI: InChI=1S/C11H16N2O2S/c1-3-15-11(14)9-7-4-5-13(2)6-8(7)16-10(9)12/h3-6,12H2,1-2H3
• InChIKey: BLLSMPCWRPCBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate 97%; Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate

Database IDs

• CAS Number: 24237-39-6
• MDL Number: MFCD01147322
• PubChem SID: 160998730
• PubChem CID: 207319

CALCULATED PROPERTIES

• Acid pKa: 17.646376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.011462152
• LogD (pH = 7.4): 1.7065465
• Log P: 2.2147675
• Molar Refractivity: 65.4344 cm^3
• Polarizability: 24.505583 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

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