2-chloro-4-(prop-1-yn-1-yl)pyrimidine

• ChemBase ID: 803930
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(nc(nc1)Cl)C#CC
• Canonical SMILES: CC#Cc1ccnc(n1)Cl
• InChI: InChI=1S/C7H5ClN2/c1-2-3-6-4-5-9-7(8)10-6/h4-5H,1H3
• InChIKey: KRVODAFIAJQTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(prop-1-yn-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(prop-1-yn-1-yl)pyrimidine
• Synonyms: 2-CHLORO-4-(PROP-1-YNYL)PYRIMIDINE

Database IDs

• CAS Number: 811450-47-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3314013
• LogD (pH = 7.4): 2.3314016
• Log P: 2.3314016
• Molar Refractivity: 38.522 cm^3
• Polarizability: 14.973646 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%