tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

• ChemBase ID: 91204
• Molecular Formular: C15H24N2O3S
• Molecular Mass: 312.42766
• Monoisotopic Mass: 312.15076364
• SMILES: n1c(C2CCN(CC2)C(=O)OC(C)(C)C)sc(c1C)CO
• Canonical SMILES: OCc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h11,18H,5-9H2,1-4H3
• InChIKey: YNLQKGMVENCCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine; 4-[5-(Hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine, N1-BOC protected; tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 857283-66-0
• MDL Number: MFCD07368658
• PubChem SID: 162077908
• PubChem CID: 7164575

CALCULATED PROPERTIES

• Acid pKa: 14.084538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6382463
• LogD (pH = 7.4): 1.6383328
• Log P: 1.638334
• Molar Refractivity: 82.3253 cm^3
• Polarizability: 31.961811 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%