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

• ChemBase ID: 28338
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1n(cc(c1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(cn1)Br
• InChI: InChI=1S/C6H7BrN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
• InChIKey: FUQHYUVPDLMICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925146-35-6
• MDL Number: MFCD03419655
• PubChem SID: 160991645
• PubChem CID: 7018449

CALCULATED PROPERTIES

• Acid pKa: 2.8654683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7196717
• LogD (pH = 7.4): -2.6057801
• Log P: 0.7483277
• Molar Refractivity: 53.3682 cm^3
• Polarizability: 16.295774 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Partition Coefficient: 0.272
• Hydrophobicity(logP): 0.96

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%