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

• ChemBase ID: 267155
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(C(C(=O)O)(C)C)ncc(c1)Br
• Canonical SMILES: OC(=O)C(n1ncc(c1)Br)(C)C
• InChI: InChI=1S/C7H9BrN2O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
• InChIKey: FDFLFWTVMKIZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967795
• PubChem SID: 164323065
• PubChem CID: 7017278

CALCULATED PROPERTIES

• Acid pKa: 2.6456473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1471943
• LogD (pH = 7.4): -1.8566173
• Log P: 1.4925233
• Molar Refractivity: 57.876 cm^3
• Polarizability: 18.079006 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%