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

• ChemBase ID: 283494
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(sc(cc1)CN1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H16N2O2S/c1-12-4-6-13(7-5-12)8-9-2-3-10(16-9)11(14)15/h2-3H,4-8H2,1H3,(H,14,15)
• InChIKey: QMVJQDGBMAWREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15976253
• PubChem SID: 180669025
• PubChem CID: 50896492

CALCULATED PROPERTIES

• Acid pKa: 1.6640441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2640027
• LogD (pH = 7.4): -1.3305273
• Log P: -1.265363
• Molar Refractivity: 64.581 cm^3
• Polarizability: 24.724785 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%