5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 284123
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: c1(sc(cc1)CN1CCCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCCCC1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12;/h4-5H,1-3,6-8H2,(H,13,14);1H
• InChIKey: BKFMWUJDRISCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride
• Synonyms: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20502070
• PubChem SID: 180669654
• PubChem CID: 54595872

CALCULATED PROPERTIES

• Acid pKa: 2.4224646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26273596
• LogD (pH = 7.4): -0.2741643
• Log P: -0.26285896
• Molar Refractivity: 60.6729 cm^3
• Polarizability: 23.195328 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.406

Product Information

• Purity: 95%