4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 117968
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(sc(c(n1)C)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1sc(nc1C)N1CCCCC1
• InChI: InChI=1S/C10H14N2O2S/c1-7-8(9(13)14)15-10(11-7)12-5-3-2-4-6-12/h2-6H2,1H3,(H,13,14)
• InChIKey: OMKAKBOYDMVBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-piperidin-1-yl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11518887
• PubChem SID: 162089666
• PubChem CID: 28690643

CALCULATED PROPERTIES

• Acid pKa: 3.8898044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5785195
• LogD (pH = 7.4): -1.0237957
• Log P: 2.1960912
• Molar Refractivity: 58.9421 cm^3
• Polarizability: 21.906237 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.029

Product Information

• Purity: 95+%