5-ethynyl-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 814008
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(cnc(nc1)N1CCCCC1)C#C
• Canonical SMILES: C#Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C11H13N3/c1-2-10-8-12-11(13-9-10)14-6-4-3-5-7-14/h1,8-9H,3-7H2
• InChIKey: ZAEVLKJWOUENQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-ethynyl-2-(piperidin-1-yl)pyrimidine
• Synonyms: 5-ethynyl-2-(piperidin-1-yl)pyrimidine

Database IDs

• CAS Number: 1196156-92-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8375988
• LogD (pH = 7.4): 1.8377646
• Log P: 1.8377668
• Molar Refractivity: 54.4112 cm^3
• Polarizability: 20.7325 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%