5-bromo-3-(morpholin-4-yl)pyrazin-2-amine

• ChemBase ID: 66814
• Molecular Formular: C8H11BrN4O
• Molecular Mass: 259.10314
• Monoisotopic Mass: 258.01162299
• SMILES: c1(c(nc(cn1)Br)N1CCOCC1)N
• Canonical SMILES: Nc1ncc(nc1N1CCOCC1)Br
• InChI: InChI=1S/C8H11BrN4O/c9-6-5-11-7(10)8(12-6)13-1-3-14-4-2-13/h5H,1-4H2,(H2,10,11)
• InChIKey: CWVGSOUZYXNHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(morpholin-4-yl)pyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-(morpholin-4-yl)pyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-morpholin-4-ylpyrazine

Database IDs

• CAS Number: 117719-17-2
• MDL Number: MFCD08056165
• PubChem SID: 162032550
• PubChem CID: 16740441

CALCULATED PROPERTIES

• Acid pKa: 19.492134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7616534
• LogD (pH = 7.4): 0.7617074
• Log P: 0.76170814
• Molar Refractivity: 59.0397 cm^3
• Polarizability: 21.18966 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%