2-[4-(bromomethyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 803923
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: c1cnc(nc1)n1ncc(c1)CBr
• Canonical SMILES: BrCc1cnn(c1)c1ncccn1
• InChI: InChI=1S/C8H7BrN4/c9-4-7-5-12-13(6-7)8-10-2-1-3-11-8/h1-3,5-6H,4H2
• InChIKey: GNNLAPZFZAVNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(bromomethyl)pyrazol-1-yl]pyrimidine
• Synonyms: 2-(4-(BROMOMETHYL)-1H-PYRAZOL-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 1196157-38-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5870624
• LogD (pH = 7.4): 1.5870771
• Log P: 1.5870774
• Molar Refractivity: 53.8804 cm^3
• Polarizability: 19.601856 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%