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

• ChemBase ID: 264393
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(nc(cs1)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1scc(n1)C
• InChI: InChI=1S/C10H14N2O2S/c1-7-6-15-10(11-7)12-4-2-3-8(5-12)9(13)14/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: PPQOXDSSWJFEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054881
• PubChem SID: 164320303
• PubChem CID: 16785212

CALCULATED PROPERTIES

• Acid pKa: 4.7471027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91226757
• LogD (pH = 7.4): -0.8584159
• Log P: 1.6315376
• Molar Refractivity: 57.9877 cm^3
• Polarizability: 21.908102 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%