4-chloro-2-ethynylpyrimidine

• ChemBase ID: 814016
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1c(nc(nc1)C#C)Cl
• Canonical SMILES: Clc1ccnc(n1)C#C
• InChI: InChI=1S/C6H3ClN2/c1-2-6-8-4-3-5(7)9-6/h1,3-4H
• InChIKey: WBSUWOKWQIAZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-98-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7719952
• LogD (pH = 7.4): 1.7720014
• Log P: 1.7720014
• Molar Refractivity: 33.4216 cm^3
• Polarizability: 13.08728 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%