2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 87379
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: N1(c2ncc(s2)C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)c1cnc(s1)N1CCCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-8(13)7-6-10-9(14-7)11-4-2-1-3-5-11/h6H,1-5H2,(H,12,13)
• InChIKey: JIYHGZWZWANYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(Piperidin-1-yl)-1,3-thiazole-5-carboxylic acid; 2-piperidino-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 180403-13-8
• MDL Number: MFCD11506352
• PubChem SID: 162074482
• PubChem CID: 33589513

CALCULATED PROPERTIES

• Acid pKa: 4.043205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59470946
• LogD (pH = 7.4): -1.0702293
• Log P: 2.0647209
• Molar Refractivity: 54.3506 cm^3
• Polarizability: 20.16234 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%