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

• ChemBase ID: 814009
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(cnc(nc1)N1CCCC1)C#C
• Canonical SMILES: C#Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C10H11N3/c1-2-9-7-11-10(12-8-9)13-5-3-4-6-13/h1,7-8H,3-6H2
• InChIKey: XCFDBUPCUVIIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-86-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.39303
• LogD (pH = 7.4): 1.393196
• Log P: 1.3931981
• Molar Refractivity: 49.8102 cm^3
• Polarizability: 18.890966 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%