tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate

• ChemBase ID: 64884
• Molecular Formular: C14H19ClFN3O2
• Molecular Mass: 315.7709632
• Monoisotopic Mass: 315.11498276
• SMILES: c1(ncc(c(n1)C1CCN(CC1)C(=O)OC(C)(C)C)F)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(Cl)ncc1F)OC(C)(C)C
• InChI: InChI=1S/C14H19ClFN3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(16)8-17-12(15)18-11/h8-9H,4-7H2,1-3H3
• InChIKey: NPCNFHIQKNJCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl-4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate; tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1053657-03-6
• MDL Number: MFCD11109481
• PubChem SID: 162030623
• PubChem CID: 52911128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.619129
• LogD (pH = 7.4): 2.619129
• Log P: 2.619129
• Molar Refractivity: 78.4555 cm^3
• Polarizability: 29.917185 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+%