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

• ChemBase ID: 278269
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(ncc(c1)Br)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cc(cn1)Br)C(=O)O
• InChI: InChI=1S/C7H9BrN2O2/c1-2-6(7(11)12)10-4-5(8)3-9-10/h3-4,6H,2H2,1H3,(H,11,12)
• InChIKey: YEHBONHWZVDARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967810
• PubChem SID: 164334179
• PubChem CID: 17024720

CALCULATED PROPERTIES

• Acid pKa: 2.687776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0219167
• LogD (pH = 7.4): -1.7644739
• Log P: 1.587813
• Molar Refractivity: 57.6867 cm^3
• Polarizability: 18.079134 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%