5-[(diethylamino)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283493
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(sc(cc1)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1ccc(s1)C(=O)O)CC
• InChI: InChI=1S/C10H15NO2S/c1-3-11(4-2)7-8-5-6-9(14-8)10(12)13/h5-6H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: XCULDPCOTWRRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(diethylamino)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803423
• PubChem SID: 180669024
• PubChem CID: 12778604

CALCULATED PROPERTIES

• Acid pKa: 2.4021628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39977136
• LogD (pH = 7.4): -0.40444615
• Log P: -0.39971235
• Molar Refractivity: 58.0281 cm^3
• Polarizability: 22.079475 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%