3-(benzyloxy)pyrazin-2-amine

• ChemBase ID: 66692
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(c(nccn1)OCc1ccccc1)N
• Canonical SMILES: Nc1nccnc1OCc1ccccc1
• InChI: InChI=1S/C11H11N3O/c12-10-11(14-7-6-13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13)
• InChIKey: QKEQFJXWHGVJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)pyrazin-2-amine
• IUPAC Traditional name: 3-(benzyloxy)pyrazin-2-amine
• Synonyms: 2-Amino-3-benzyloxypyrazine

Database IDs

• CAS Number: 110223-15-9
• MDL Number: MFCD09838954
• PubChem SID: 162032429
• PubChem CID: 13900234

CALCULATED PROPERTIES

• Acid pKa: 17.62193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4645761
• LogD (pH = 7.4): 1.4646904
• Log P: 1.4646919
• Molar Refractivity: 58.1474 cm^3
• Polarizability: 21.788134 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%