4-(2-bromoethyl)-1-methyl-1H-pyrazole hydrobromide

• ChemBase ID: 275740
• Molecular Formular: C6H10Br2N2
• Molecular Mass: 269.965
• Monoisotopic Mass: 267.92107233
• SMILES: n1n(cc(c1)CCBr)C.Br
• Canonical SMILES: BrCCc1cnn(c1)C.Br
• InChI: InChI=1S/C6H9BrN2.BrH/c1-9-5-6(2-3-7)4-8-9;/h4-5H,2-3H2,1H3;1H
• InChIKey: FVBWEQIZSCNQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-1-methyl-1H-pyrazole hydrobromide
• IUPAC Traditional name: 4-(2-bromoethyl)-1-methylpyrazole hydrobromide
• Synonyms: 4-(2-bromoethyl)-1-methyl-1H-pyrazole hydrobromide

Database IDs

• MDL Number: MFCD18917408
• PubChem SID: 164331650
• PubChem CID: 54593835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4623835
• LogD (pH = 7.4): 1.462503
• Log P: 1.4625044
• Molar Refractivity: 52.5668 cm^3
• Polarizability: 15.291175 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%