tert-butyl N-(5-aminopyrazin-2-yl)carbamate

• ChemBase ID: 290045
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: O=C(OC(C)(C)C)Nc1ncc(N)nc1
• Canonical SMILES: O=C(Nc1ncc(nc1)N)OC(C)(C)C
• InChI: InChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)13-7-5-11-6(10)4-12-7/h4-5H,1-3H3,(H2,10,11)(H,12,13,14)
• InChIKey: YOCMOBHWAUFCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-aminopyrazin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-aminopyrazin-2-yl)carbamate
• Synonyms: tert-Butyl (5-aminopyrazin-2-yl)carbamate

Database IDs

• CAS Number: 920313-67-3
• PubChem SID: 180675576
• PubChem CID: 57629843

CALCULATED PROPERTIES

• Acid pKa: 12.858619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.808825
• LogD (pH = 7.4): 0.80884945
• Log P: 0.80885124
• Molar Refractivity: 57.3638 cm^3
• Polarizability: 20.833807 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%