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

• ChemBase ID: 802911
• Molecular Formular: C10H14BrN3O2
• Molecular Mass: 288.14106
• Monoisotopic Mass: 287.0269387
• SMILES: N(C(=O)OC(C)(C)C)c1cnc(cn1)CBr
• Canonical SMILES: BrCc1ncc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H14BrN3O2/c1-10(2,3)16-9(15)14-8-6-12-7(4-11)5-13-8/h5-6H,4H2,1-3H3,(H,13,14,15)
• InChIKey: FPWNVMNGKNLYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate
• Synonyms: TERT-BUTYL 5-(BROMOMETHYL)PYRAZIN-2-YLCARBAMATE

Database IDs

• CAS Number: 369638-69-7

CALCULATED PROPERTIES

• Acid pKa: 12.561409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8975286
• LogD (pH = 7.4): 1.897526
• Log P: 1.8975289
• Molar Refractivity: 64.6781 cm^3
• Polarizability: 24.334152 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%