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

• ChemBase ID: 253056
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(csc1C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C11H16N2O2S/c1-8-12-10(7-16-8)6-13-4-2-9(3-5-13)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)
• InChIKey: KOKFIDGUSIUQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691322
• PubChem SID: 164308966
• PubChem CID: 16227590

CALCULATED PROPERTIES

• Acid pKa: 3.850536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.826383
• LogD (pH = 7.4): -1.9971714
• Log P: -1.8273726
• Molar Refractivity: 62.1095 cm^3
• Polarizability: 24.109667 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.775

Product Information

• Purity: 95%