2-ethynylpyrimidine-5-carbaldehyde

• ChemBase ID: 814022
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: c1(cnc(nc1)C#C)C=O
• Canonical SMILES: O=Cc1cnc(nc1)C#C
• InChI: InChI=1S/C7H4N2O/c1-2-7-8-3-6(5-10)4-9-7/h1,3-5H
• InChIKey: QGKYNKNOEXMLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-ethynylpyrimidine-5-carbaldehyde
• Synonyms: 2-ethynylpyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 1196157-01-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6221784
• LogD (pH = 7.4): 0.6221788
• Log P: 0.6221788
• Molar Refractivity: 34.1395 cm^3
• Polarizability: 13.036639 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%