5-ethynylpyrimidine

• ChemBase ID: 68298
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: c1ncc(cn1)C#C
• Canonical SMILES: C#Cc1cncnc1
• InChI: InChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H
• InChIKey: GFVQKBROKWSUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylpyrimidine
• IUPAC Traditional name: 5-ethynylpyrimidine
• Synonyms: 5-Ethynylpyrimidine

Database IDs

• CAS Number: 153286-94-3
• MDL Number: MFCD01936255
• PubChem SID: 162034030
• PubChem CID: 1475194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20056407
• LogD (pH = 7.4): 0.20057066
• Log P: 0.20057075
• Molar Refractivity: 27.8946 cm^3
• Polarizability: 11.114423 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%