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

• ChemBase ID: 28569
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: n1(ncc(c1)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
• InChIKey: WRXIKBHQDRMYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82231-53-6
• MDL Number: MFCD00159632
• PubChem SID: 160991876
• PubChem CID: 17024755

CALCULATED PROPERTIES

• Acid pKa: 2.3957472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3680513
• LogD (pH = 7.4): -2.8694184
• Log P: 0.39622504
• Molar Refractivity: 48.6688 cm^3
• Polarizability: 14.521559 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.941

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%