4-chloro-6-(2-phenylethynyl)pyrimidin-5-amine

• ChemBase ID: 795704
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1(c(ncnc1C#Cc1ccccc1)Cl)N
• Canonical SMILES: Nc1c(Cl)ncnc1C#Cc1ccccc1
• InChI: InChI=1S/C12H8ClN3/c13-12-11(14)10(15-8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,14H2
• InChIKey: VILNIQNGIVLUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-phenylethynyl)pyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-(2-phenylethynyl)pyrimidin-5-amine
• Synonyms: 4-Chloro-6-(phenylethynyl)pyriMidin-5-aMine

Database IDs

• CAS Number: 875340-49-1

CALCULATED PROPERTIES

• Acid pKa: 19.707819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5519507
• LogD (pH = 7.4): 2.551951
• Log P: 2.551951
• Molar Refractivity: 60.7534 cm^3
• Polarizability: 23.78293 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%