2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 44804
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: c1(nc(sc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)c1scc(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: KIRRXZPLONWSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic acid; 1-(tert-Butoxycarbonyl)-4-(4-carboxy-1,3-thiazol-2-yl)piperidine; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-carboxy-1,3-thiazole; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 668484-45-5; 365413-00-9
• MDL Number: MFCD06658980
• PubChem SID: 162049567
• PubChem CID: 2795531

CALCULATED PROPERTIES

• Acid pKa: 3.1769993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11517411
• LogD (pH = 7.4): -1.264382
• Log P: 2.1853075
• Molar Refractivity: 78.018 cm^3
• Polarizability: 30.1661 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%