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

• ChemBase ID: 67123
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c1(c(nccn1)N1CCN(CC1)C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(N1CCN(CC1)c1nccnc1N)OC(C)(C)C
• InChI: InChI=1S/C13H21N5O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-10(14)15-4-5-16-11/h4-5H,6-9H2,1-3H3,(H2,14,15)
• InChIKey: TVVMFRXXKIFECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
• Synonyms: 2-Amino-3-(4-Boc-piperazin-1-yl)pyrazine

Database IDs

• CAS Number: 1208542-95-3
• MDL Number: MFCD11040180
• PubChem SID: 162032859
• PubChem CID: 45789606

CALCULATED PROPERTIES

• Acid pKa: 19.798271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7524613
• LogD (pH = 7.4): 0.7531893
• Log P: 0.7531986
• Molar Refractivity: 77.2507 cm^3
• Polarizability: 28.608429 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%