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

• ChemBase ID: 101180
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: n1c(scc1CO)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OCc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-11(8-17)9-20-12/h9-10,17H,4-8H2,1-3H3
• InChIKey: RDZWXODJIWMJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

Database IDs

• CAS Number: 864068-79-1
• MDL Number: MFCD07368657
• PubChem SID: 162089144
• PubChem CID: 7164573

CALCULATED PROPERTIES

• Acid pKa: 13.873124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4559575
• LogD (pH = 7.4): 1.4559958
• Log P: 1.4559964
• Molar Refractivity: 77.4275 cm^3
• Polarizability: 30.20938 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%