tert-butyl 4-(2-methanesulfonylpyrimidin-4-yl)piperidine-1-carboxylate

• ChemBase ID: 64890
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: c1(nccc(n1)C1CCN(CC1)C(=O)OC(C)(C)C)S(=O)(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-15(2,3)22-14(19)18-9-6-11(7-10-18)12-5-8-16-13(17-12)23(4,20)21/h5,8,11H,6-7,9-10H2,1-4H3
• InChIKey: ZBOJZLFGPBPSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-methanesulfonylpyrimidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-methanesulfonylpyrimidin-4-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-(methylsulfonyl)pyrimidin-4-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1190927-73-1
• MDL Number: MFCD11973822
• PubChem SID: 162030629
• PubChem CID: 66521771

CALCULATED PROPERTIES

• Acid pKa: 19.067108
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0869712
• LogD (pH = 7.4): 1.0869712
• Log P: 1.0869712
• Molar Refractivity: 86.6901 cm^3
• Polarizability: 34.2027 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%