5-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283487
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(sc(cc1)CN1CCC(CC1)N)C(=O)O
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H16N2O2S/c12-8-3-5-13(6-4-8)7-9-1-2-10(16-9)11(14)15/h1-2,8H,3-7,12H2,(H,14,15)
• InChIKey: LVXSEIBCLKHCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12548043
• PubChem SID: 180669018
• PubChem CID: 45923691

CALCULATED PROPERTIES

• Acid pKa: 2.4423807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.52394
• LogD (pH = 7.4): -1.8522391
• Log P: -1.4757445
• Molar Refractivity: 63.9127 cm^3
• Polarizability: 24.724785 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.581

Product Information

• Purity: 95%