methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

• ChemBase ID: 90154
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: Brc1cn(CC(=O)OC)nc1
• Canonical SMILES: COC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-11-6(10)4-9-3-5(7)2-8-9/h2-3H,4H2,1H3
• InChIKey: YLIKWVCFKYAWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-bromopyrazol-1-yl)acetate
• Synonyms: Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate; Methyl (4-bromo-1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 1072944-71-8
• PubChem SID: 162104734
• PubChem CID: 26967051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79371697
• LogD (pH = 7.4): 0.7937356
• Log P: 0.79373586
• Molar Refractivity: 53.4379 cm^3
• Polarizability: 16.51362 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%