2-ethynylpyrimidine

• ChemBase ID: 68754
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: c1(ncccn1)C#C
• Canonical SMILES: C#Cc1ncccn1
• InChI: InChI=1S/C6H4N2/c1-2-6-7-4-3-5-8-6/h1,3-5H
• InChIKey: BMNUHRHTDNKJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpyrimidine
• IUPAC Traditional name: 2-ethynylpyrimidine
• Synonyms: 2-Ethynylpyrimidine

Database IDs

• CAS Number: 37972-24-0
• MDL Number: MFCD10698134
• PubChem SID: 162034484
• PubChem CID: 12441297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91440594
• LogD (pH = 7.4): 0.91441345
• Log P: 0.9144136
• Molar Refractivity: 27.5555 cm^3
• Polarizability: 11.119166 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%