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

• ChemBase ID: 28341
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(nc(c(c1)Br)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c(n1)C)Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)
• InChIKey: QLKVMBIXWIDBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925200-46-0
• MDL Number: MFCD03419632
• PubChem SID: 160991648
• PubChem CID: 16394824

CALCULATED PROPERTIES

• Acid pKa: 2.8922198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4132695
• LogD (pH = 7.4): -2.1556172
• Log P: 0.83560777
• Molar Refractivity: 57.7542 cm^3
• Polarizability: 18.010178 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.395

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%