5-chloro-3-methoxypyrazin-2-amine

• ChemBase ID: 67605
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: c1(c(nc(cn1)Cl)OC)N
• Canonical SMILES: COc1nc(Cl)cnc1N
• InChI: InChI=1S/C5H6ClN3O/c1-10-5-4(7)8-2-3(6)9-5/h2H,1H3,(H2,7,8)
• InChIKey: LUJZVKRORABUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methoxypyrazin-2-amine
• IUPAC Traditional name: 5-chloro-3-methoxypyrazin-2-amine
• Synonyms: 2-Amino-5-chloro-3-methoxypyrazine

Database IDs

• CAS Number: 874-31-7
• MDL Number: MFCD11520878
• PubChem SID: 162033340
• PubChem CID: 10797036

CALCULATED PROPERTIES

• Acid pKa: 17.796862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56443006
• LogD (pH = 7.4): 0.56444055
• Log P: 0.56444067
• Molar Refractivity: 39.4009 cm^3
• Polarizability: 14.250452 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%