3-ethynylpyrazin-2-amine

• ChemBase ID: 66976
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(c(nccn1)C#C)N
• Canonical SMILES: C#Cc1nccnc1N
• InChI: InChI=1S/C6H5N3/c1-2-5-6(7)9-4-3-8-5/h1,3-4H,(H2,7,9)
• InChIKey: JIXOVARXVOUXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpyrazin-2-amine
• IUPAC Traditional name: 3-ethynylpyrazin-2-amine
• Synonyms: 2-Amino-3-ethynylpyrazine

Database IDs

• CAS Number: 1005349-13-2
• MDL Number: MFCD09999143
• PubChem SID: 162032712
• PubChem CID: 45789610

CALCULATED PROPERTIES

• Acid pKa: 19.003231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1599282
• LogD (pH = 7.4): -0.15988243
• Log P: -0.15988185
• Molar Refractivity: 31.5584 cm^3
• Polarizability: 12.260735 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%