tert-butyl N-[5-(cyanomethyl)pyrazin-2-yl]carbamate

• ChemBase ID: 814613
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: N(C(=O)OC(C)(C)C)c1cnc(cn1)CC#N
• Canonical SMILES: N#CCc1ncc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-9-7-13-8(4-5-12)6-14-9/h6-7H,4H2,1-3H3,(H,14,15,16)
• InChIKey: ZDDSCAIKJOTQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(cyanomethyl)pyrazin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(cyanomethyl)pyrazin-2-yl]carbamate
• Synonyms: tert-butyl 5-(cyanomethyl)pyrazin-2-ylcarbamate

Database IDs

• CAS Number: 710322-47-7

CALCULATED PROPERTIES

• Acid pKa: 11.085717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1248658
• LogD (pH = 7.4): 1.1247778
• Log P: 1.1248671
• Molar Refractivity: 62.2648 cm^3
• Polarizability: 23.214817 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%