5-ethynyl-2-methoxypyrimidine

• ChemBase ID: 814006
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(cnc(nc1)OC)C#C
• Canonical SMILES: COc1ncc(cn1)C#C
• InChI: InChI=1S/C7H6N2O/c1-3-6-4-8-7(10-2)9-5-6/h1,4-5H,2H3
• InChIKey: GKQCCYOUHFQJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-methoxypyrimidine
• IUPAC Traditional name: 5-ethynyl-2-methoxypyrimidine
• Synonyms: 5-ethynyl-2-methoxypyrimidine

Database IDs

• CAS Number: 1059705-07-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7216844
• LogD (pH = 7.4): 0.72168547
• Log P: 0.7216855
• Molar Refractivity: 34.3038 cm^3
• Polarizability: 13.65221 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%