ethyl 3-amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 42596
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c(c2c(s1)nccc2N(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)c(ccn2)N(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(13)8-7(15(2)3)5-6-14-11(8)18-10/h5-6H,4,13H2,1-3H3
• InChIKey: KCQNWVUBPWKXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 3-amino-4-(dimethylamino)thieno-[2,3-b]pyridine-2-carboxylate; ethyl 3-amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 147992-86-7
• MDL Number: MFCD01105700
• PubChem SID: 162047359
• PubChem CID: 878675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.386417
• LogD (pH = 7.4): 2.4204473
• Log P: 2.4209025
• Molar Refractivity: 72.8808 cm^3
• Polarizability: 27.187431 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%