tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 69116
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(CCN(CC1)c1c(cccn1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1N)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-11(15)5-4-6-16-12/h4-6H,7-10,15H2,1-3H3
• InChIKey: CBTYZJKYXVDWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(3-Aminopyridin-2-yl)piperazine

Database IDs

• CAS Number: 111669-25-1
• PubChem SID: 162034845
• PubChem CID: 2756375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17831323
• LogD (pH = 7.4): 1.2419025
• Log P: 1.3764135
• Molar Refractivity: 79.0941 cm^3
• Polarizability: 29.473837 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%