methyl 6-(thiophen-3-ylformamido)hexanoate

• ChemBase ID: 237446
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: c1(C(=O)NCCCCCC(=O)OC)cscc1
• Canonical SMILES: COC(=O)CCCCCNC(=O)c1cscc1
• InChI: InChI=1S/C12H17NO3S/c1-16-11(14)5-3-2-4-7-13-12(15)10-6-8-17-9-10/h6,8-9H,2-5,7H2,1H3,(H,13,15)
• InChIKey: DDXSKQQJJXRNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(thiophen-3-ylformamido)hexanoate
• IUPAC Traditional name: methyl 6-(thiophen-3-ylformamido)hexanoate
• Synonyms: methyl 6-(thiophen-3-ylformamido)hexanoate

Database IDs

• MDL Number: MFCD12488024
• PubChem SID: 164293356
• PubChem CID: 43406136

CALCULATED PROPERTIES

• Acid pKa: 14.962322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8666927
• LogD (pH = 7.4): 1.8666928
• Log P: 1.8666928
• Molar Refractivity: 66.649 cm^3
• Polarizability: 25.536644 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%