3,6-diethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

• ChemBase ID: 34753
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)sc(c2C(=O)OCC)N
• InChI: InChI=1S/C13H18N2O4S/c1-3-18-12(16)10-8-5-6-15(13(17)19-4-2)7-9(8)20-11(10)14/h3-7,14H2,1-2H3
• InChIKey: ZXVBJHACOKTQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• IUPAC Traditional name: 3,6-diethyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• Synonyms: Diethyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate; 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid 3,6-diethyl ester; 3,6-diethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

Database IDs

• MDL Number: MFCD01176952
• PubChem SID: 160998060
• PubChem CID: 2816610

CALCULATED PROPERTIES

• Acid pKa: 17.46951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4177608
• LogD (pH = 7.4): 2.4177608
• Log P: 2.4177608
• Molar Refractivity: 76.0778 cm^3
• Polarizability: 28.73375 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%