2-chloro-4-ethynylpyrimidine

• ChemBase ID: 814015
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1c(nc(nc1)Cl)C#C
• Canonical SMILES: C#Cc1ccnc(n1)Cl
• InChI: InChI=1S/C6H3ClN2/c1-2-5-3-4-8-6(7)9-5/h1,3-4H
• InChIKey: VXDNUKMWRNCQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-ethynylpyrimidine
• IUPAC Traditional name: 2-chloro-4-ethynylpyrimidine
• Synonyms: 2-chloro-4-ethynylpyrimidine

Database IDs

• CAS Number: 37968-69-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4949713
• LogD (pH = 7.4): 1.4949714
• Log P: 1.4949714
• Molar Refractivity: 33.0212 cm^3
• Polarizability: 13.142715 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%