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

• ChemBase ID: 264316
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(nc(cs1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1scc(n1)C
• InChI: InChI=1S/C10H14N2O2S/c1-7-6-15-10(11-7)12-4-2-8(3-5-12)9(13)14/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: OCCNNHHMDCZCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735733
• PubChem SID: 164320226
• PubChem CID: 16788972

CALCULATED PROPERTIES

• Acid pKa: 4.7630973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7712802
• LogD (pH = 7.4): -0.99917656
• Log P: 1.4788426
• Molar Refractivity: 58.1417 cm^3
• Polarizability: 21.908094 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%