2-bromo-6-(3-methyl-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 804110
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1c(cccc1n1nc(cc1)C)Br
• Canonical SMILES: Cc1ccn(n1)c1cccc(n1)Br
• InChI: InChI=1S/C9H8BrN3/c1-7-5-6-13(12-7)9-4-2-3-8(10)11-9/h2-6H,1H3
• InChIKey: LIKBRPBMSLWVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(3-methyl-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-bromo-6-(3-methylpyrazol-1-yl)pyridine
• Synonyms: 2-BROMO-6-(3-METHYL-1H-PYRAZOL-1-YL)PYRIDINE

Database IDs

• CAS Number: 853748-41-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5412133
• LogD (pH = 7.4): 2.5414908
• Log P: 2.5414941
• Molar Refractivity: 55.6328 cm^3
• Polarizability: 20.473742 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%