2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate

• ChemBase ID: 232296
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: c1(c(c(sc1C(=O)OC)N)C(=O)OC)CN1CCOCC1
• Canonical SMILES: COC(=O)c1sc(c(c1CN1CCOCC1)C(=O)OC)N
• InChI: InChI=1S/C13H18N2O5S/c1-18-12(16)9-8(7-15-3-5-20-6-4-15)10(13(17)19-2)21-11(9)14/h3-7,14H2,1-2H3
• InChIKey: VELDRMMMUHREEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate
• Synonyms: 5-Amino-3-morpholin-4-ylmethyl-thiophene-2,4-dicarboxylic acid dimethyl ester

Database IDs

• MDL Number: MFCD04621538
• PubChem SID: 164288206
• PubChem CID: 2393625

CALCULATED PROPERTIES

• Acid pKa: 15.809645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5830119
• LogD (pH = 7.4): 1.6027894
• Log P: 1.6030475
• Molar Refractivity: 78.476 cm^3
• Polarizability: 29.84207 Å^3
• Polar Surface Area: 91.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%