4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 37889
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: n1(ncc(c1)Br)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1ncc(c1)Br
• InChI: InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16)
• InChIKey: XEVVSARAJARMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-bromopyrazol-1-yl)methyl]benzoic acid
• Synonyms: 4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01893318
• PubChem SID: 161001196
• PubChem CID: 585637

CALCULATED PROPERTIES

• Acid pKa: 4.123659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1601733
• LogD (pH = 7.4): -0.53236294
• Log P: 2.5519145
• Molar Refractivity: 74.453 cm^3
• Polarizability: 23.723392 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.144
• Hydrophobicity(logP): 2.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%