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

• ChemBase ID: 64889
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: c1(nccc(n1)C1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)Cl)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-5-10(6-9-18)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3
• InChIKey: QLZAPBRELYGZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1001754-82-0
• MDL Number: MFCD10001439
• PubChem SID: 162030628
• PubChem CID: 46839930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4764268
• LogD (pH = 7.4): 2.4764268
• Log P: 2.4764268
• Molar Refractivity: 78.2391 cm^3
• Polarizability: 30.167515 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%