3-(benzyloxy)-5-bromopyrazin-2-amine

• ChemBase ID: 66810
• Molecular Formular: C11H10BrN3O
• Molecular Mass: 280.1206
• Monoisotopic Mass: 279.00072396
• SMILES: c1(c(nc(cn1)Br)OCc1ccccc1)N
• Canonical SMILES: Brc1cnc(c(n1)OCc1ccccc1)N
• InChI: InChI=1S/C11H10BrN3O/c12-9-6-14-10(13)11(15-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14)
• InChIKey: FZVIPEDIQULQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-bromopyrazin-2-amine
• IUPAC Traditional name: 3-(benzyloxy)-5-bromopyrazin-2-amine
• Synonyms: 2-Amino-3-benzyloxy-5-bromopyrazine; 3-(Benzyloxy)-5-broMopyrazin-2-aMine

Database IDs

• CAS Number: 187973-44-0
• MDL Number: MFCD08460060
• PubChem SID: 162032546
• PubChem CID: 10755162

CALCULATED PROPERTIES

• Acid pKa: 17.417568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4389555
• LogD (pH = 7.4): 2.4389665
• Log P: 2.4389665
• Molar Refractivity: 66.6124 cm^3
• Polarizability: 24.668192 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+%; 97%