3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 35193
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: QEOVHDPWTQAMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Bromophenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-Bromophenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-BROMOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID; 3-(4-溴苯基)-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 46413-66-5; 890591-20-5
• MDL Number: MFCD02709758; MFCD06200702
• PubChem SID: 24882573; 160998500
• PubChem CID: 4737228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34756142
• LogD (pH = 7.4): -0.79439086
• Log P: 2.6568422
• Molar Refractivity: 59.2661 cm^3
• Polarizability: 23.221266 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1672041

PROPERTIES

Physical Property

• Melting Point: 258-262 °C(lit.)
• Partition Coefficient: 2.896
• Hydrophobicity(logP): 3.516

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7BrN2O2

DETAILS

Sigma Aldrich - 633704

Packaging
1, 5 g in glass bottle