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

• ChemBase ID: 284259
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(ncc(c1)Br)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1ncc(c1)Br)C(=O)O)C
• InChI: InChI=1S/C8H11BrN2O2/c1-5(2)7(8(12)13)11-4-6(9)3-10-11/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: SBWOHMWHMRERJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)-3-methylbutanoic acid
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12779156
• PubChem SID: 180669790
• PubChem CID: 54595922

CALCULATED PROPERTIES

• Acid pKa: 2.8299668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52805954
• LogD (pH = 7.4): -1.3891464
• Log P: 1.980613
• Molar Refractivity: 62.1583 cm^3
• Polarizability: 19.87118 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.054

Product Information

• Purity: 95%