methyl 5-ethynylpyrimidine-2-carboxylate

• ChemBase ID: 814013
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(cnc(nc1)C(=O)OC)C#C
• Canonical SMILES: COC(=O)c1ncc(cn1)C#C
• InChI: InChI=1S/C8H6N2O2/c1-3-6-4-9-7(10-5-6)8(11)12-2/h1,4-5H,2H3
• InChIKey: IDLNQCCGURQWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-ethynylpyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 5-ethynylpyrimidine-2-carboxylate
• Synonyms: methyl 5-ethynylpyrimidine-2-carboxylate

Database IDs

• CAS Number: 1196153-35-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5698828
• LogD (pH = 7.4): 0.5698828
• Log P: 0.5698828
• Molar Refractivity: 39.5808 cm^3
• Polarizability: 15.598089 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%