2-(4-bromo-3-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 28395
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1(nc(c(c1)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c(n1)C)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-4-5(7)2-9(8-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: KJRXQTJYEXJDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-bromo-3-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-bromo-3-methyl-1H-pyrazol-1-yl)acetic acid; (4-Bromo-3-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD02253726
• PubChem SID: 160991702
• PubChem CID: 4074139

CALCULATED PROPERTIES

• Acid pKa: 2.7172444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0875585
• LogD (pH = 7.4): -2.7309785
• Log P: 0.26542026
• Molar Refractivity: 53.2603 cm^3
• Polarizability: 16.227516 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%