4-(5-ethynylpyrimidin-2-yl)morpholine

• ChemBase ID: 814010
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: C1COCCN1c1ncc(cn1)C#C
• Canonical SMILES: C#Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C10H11N3O/c1-2-9-7-11-10(12-8-9)13-3-5-14-6-4-13/h1,7-8H,3-6H2
• InChIKey: ODPIRJPVWGMTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethynylpyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(5-ethynylpyrimidin-2-yl)morpholine
• Synonyms: 4-(5-ethynylpyrimidin-2-yl)morpholine

Database IDs

• CAS Number: 926009-60-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.768749
• LogD (pH = 7.4): 0.76889825
• Log P: 0.76890016
• Molar Refractivity: 51.3437 cm^3
• Polarizability: 19.597307 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%