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

• ChemBase ID: 66806
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(c(nccn1)N1CCOCC1)N
• Canonical SMILES: Nc1nccnc1N1CCOCC1
• InChI: InChI=1S/C8H12N4O/c9-7-8(11-2-1-10-7)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10)
• InChIKey: NTDKLDOLZNULLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117719-16-1
• MDL Number: MFCD08460067
• PubChem SID: 162032542
• PubChem CID: 45480314

CALCULATED PROPERTIES

• Acid pKa: 19.781733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21329042
• LogD (pH = 7.4): -0.21257564
• Log P: -0.21256652
• Molar Refractivity: 50.5747 cm^3
• Polarizability: 18.179241 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+%; 97%