1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 250892
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(N2CCC(C(=O)O)CC2)nccs1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C9H12N2O2S/c12-8(13)7-1-4-11(5-2-7)9-10-3-6-14-9/h3,6-7H,1-2,4-5H2,(H,12,13)
• InChIKey: RBLAPOMCQIFXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07692337
• PubChem SID: 164306802
• PubChem CID: 7131626

CALCULATED PROPERTIES

• Acid pKa: 4.5725336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39621004
• LogD (pH = 7.4): -1.3549856
• Log P: 1.2383016
• Molar Refractivity: 53.5502 cm^3
• Polarizability: 20.163925 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%