4-(bromomethyl)-1-methyl-1H-pyrazole hydrobromide

• ChemBase ID: 262888
• Molecular Formular: C5H8Br2N2
• Molecular Mass: 255.93842
• Monoisotopic Mass: 253.90542227
• SMILES: n1n(cc(c1)CBr)C.Br
• Canonical SMILES: BrCc1cnn(c1)C.Br
• InChI: InChI=1S/C5H7BrN2.BrH/c1-8-4-5(2-6)3-7-8;/h3-4H,2H2,1H3;1H
• InChIKey: JUAZMXHMICDXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195912
• PubChem SID: 164318798
• PubChem CID: 45792188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1737566
• LogD (pH = 7.4): 1.1738422
• Log P: 1.1738433
• Molar Refractivity: 47.8118 cm^3
• Polarizability: 13.563977 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%