3-[(4-bromo-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase ID: 66891
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1c(cccn1)Cn1ncc(c1)Br
• Canonical SMILES: Brc1cnn(c1)Cc1cccnc1
• InChI: InChI=1S/C9H8BrN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h1-5,7H,6H2
• InChIKey: ROCSBEALVUBRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromo-1H-pyrazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(4-bromopyrazol-1-yl)methyl]pyridine
• Synonyms: 3-(4-Bromopyrazol-1-ylmethyl)pyridine

Database IDs

• CAS Number: 850349-24-5
• MDL Number: MFCD08706085
• PubChem SID: 162032627
• PubChem CID: 17999222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5339757
• LogD (pH = 7.4): 1.6744399
• Log P: 1.6766592
• Molar Refractivity: 65.0399 cm^3
• Polarizability: 20.419903 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%