tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 41415
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-9-5-11(6-10-18)17-12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,15,16,17)
• InChIKey: DKOVCTZXGVMJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-pyrimidinylamino)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 301225-40-1
• MDL Number: MFCD04117813
• PubChem SID: 162046178
• PubChem CID: 2763949

CALCULATED PROPERTIES

• Acid pKa: 15.167758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1250077
• LogD (pH = 7.4): 1.1282098
• Log P: 1.1282508
• Molar Refractivity: 78.0136 cm^3
• Polarizability: 29.288857 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%