tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]piperidine-1-carboxylate

• ChemBase ID: 66611
• Molecular Formular: C14H20BrN3O3
• Molecular Mass: 358.2309
• Monoisotopic Mass: 357.06880352
• SMILES: N1(CC(CCC1)Oc1ncc(cn1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cnc(nc1)OC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(19)18-6-4-5-11(9-18)20-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3
• InChIKey: GKKCIZYFXVJWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]piperidine-1-carboxylate
• Synonyms: 1-Boc-3-(5-Bromopyrimidin-2-yloxy)piperidine

Database IDs

• CAS Number: 914347-76-5
• MDL Number: MFCD08460368
• PubChem SID: 162032348
• PubChem CID: 45036935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.723956
• LogD (pH = 7.4): 2.723957
• Log P: 2.723957
• Molar Refractivity: 81.685 cm^3
• Polarizability: 31.748722 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%