1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 269734
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(N2CC(C(=O)O)CCC2)nccs1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1nccs1
• InChI: InChI=1S/C9H12N2O2S/c12-8(13)7-2-1-4-11(6-7)9-10-3-5-14-9/h3,5,7H,1-2,4,6H2,(H,12,13)
• InChIKey: HBUSXPMRNOKFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09054880
• PubChem SID: 164325644
• PubChem CID: 16783065

CALCULATED PROPERTIES

• Acid pKa: 4.5586486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5364058
• LogD (pH = 7.4): -1.2126056
• Log P: 1.3886615
• Molar Refractivity: 53.3962 cm^3
• Polarizability: 20.163933 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%