2-ethynyl-5-methoxypyrazine

• ChemBase ID: 89720
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1cc(ncc1OC)C#C
• Canonical SMILES: COc1ncc(nc1)C#C
• InChI: InChI=1S/C7H6N2O/c1-3-6-4-9-7(10-2)5-8-6/h1,4-5H,2H3
• InChIKey: CGBDPVUIUFCVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-methoxypyrazine
• IUPAC Traditional name: 2-ethynyl-5-methoxypyrazine
• Synonyms: 2-Ethynyl-5-methoxy-1,4-diazine; (5-Methoxypyrazin-2-yl)acetylene; 5-Ethynylpyrazin-2-yl methyl ether; 2-Ethynyl-5-methoxypyrazine

Database IDs

• MDL Number: MFCD22199320
• PubChem SID: 162076581
• PubChem CID: 71299555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51137275
• LogD (pH = 7.4): 0.51137286
• Log P: 0.51137286
• Molar Refractivity: 33.3212 cm^3
• Polarizability: 13.64857 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon