5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283564
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(sc(cc1)CN1CC(CCC1)C)C(=O)O
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H17NO2S/c1-9-3-2-6-13(7-9)8-10-4-5-11(16-10)12(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)
• InChIKey: WKWQQYZEOKAZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12548044
• PubChem SID: 180669095
• PubChem CID: 45923692

CALCULATED PROPERTIES

• Acid pKa: 2.425544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.101971395
• LogD (pH = 7.4): 0.09649881
• Log P: 0.10201847
• Molar Refractivity: 65.1445 cm^3
• Polarizability: 25.029856 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%