tert-butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 42737
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1CCN(c2ncc(N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9,15H2,1-3H3
• InChIKey: RMHRRMBFHGEDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate; 4-(5-Aminopyridin-2-yl)piperazine, N1-BOC protected; tert-Butyl 4-(5-amino-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate; 1-Boc-4-(5-Aminopyridin-2-yl)piperazine

Database IDs

• CAS Number: 119285-07-3
• MDL Number: MFCD05864841
• PubChem SID: 162047500
• PubChem CID: 17999304

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24022622
• LogD (pH = 7.4): 1.2710707
• Log P: 1.3764135
• Molar Refractivity: 79.0941 cm^3
• Polarizability: 29.472507 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101 °C; 98-101°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%; 97%