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

• ChemBase ID: 115048
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1n(cc(c1)Br)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cc(cn1)Br
• InChI: InChI=1S/C7H9BrN2O2/c8-6-4-9-10(5-6)3-1-2-7(11)12/h4-5H,1-3H2,(H,11,12)
• InChIKey: KBDNPXBZZYBXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06167046
• PubChem SID: 162100337
• PubChem CID: 19576749

CALCULATED PROPERTIES

• Acid pKa: 3.0737424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2344301
• LogD (pH = 7.4): -2.2935498
• Log P: 1.0625978
• Molar Refractivity: 58.1232 cm^3
• Polarizability: 18.079714 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Partition Coefficient: 0.714
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%; 95+%