methyl 2-ethynylpyrimidine-4-carboxylate

• ChemBase ID: 814019
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1c(nc(nc1)C#C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnc(n1)C#C
• InChI: InChI=1S/C8H6N2O2/c1-3-7-9-5-4-6(10-7)8(11)12-2/h1,4-5H,2H3
• InChIKey: PBCPJTOXAQVNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethynylpyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-ethynylpyrimidine-4-carboxylate
• Synonyms: methyl 2-ethynylpyrimidine-4-carboxylate

Database IDs

• CAS Number: 1196153-38-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95699555
• LogD (pH = 7.4): 0.95699596
• Log P: 0.95699596
• Molar Refractivity: 39.2088 cm^3
• Polarizability: 15.59726 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%