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

• ChemBase ID: 44565
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: n1c(scc1C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1csc(n1)N1CCCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-8(13)7-6-14-9(10-7)11-4-2-1-3-5-11/h6H,1-5H2,(H,12,13)
• InChIKey: CTYVDXOBZLKERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Piperidino-1,3-thiazole-4-carboxylic acid; 2-(Piperidin-1-yl)thiazole-4-carboxylic acid; 2-Piperidin-1-yl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 952182-68-2
• MDL Number: MFCD09027189
• PubChem SID: 162049328
• PubChem CID: 24213893

CALCULATED PROPERTIES

• Acid pKa: 3.9244654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7343047
• LogD (pH = 7.4): -0.8835621
• Log P: 2.318132
• Molar Refractivity: 54.1945 cm^3
• Polarizability: 20.158352 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%