3-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 140568
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: c1ccc(cc1)n1cc(c(n1)c1ccc(cc1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C18H15BrN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23)
• InChIKey: XQKUUAKMGDILQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]propanoic acid
• Synonyms: 3-(4-Bromophenyl)-1-phenylpyrazole-4-propionic acid; 3-(4-溴苯基)-1-苯基吡唑-4-丙酸

Database IDs

• CAS Number: 108446-80-6
• MDL Number: MFCD07784415
• PubChem SID: 162234812; 24884396
• PubChem CID: 13661657

CALCULATED PROPERTIES

• Acid pKa: 3.8341858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2715268
• LogD (pH = 7.4): 1.69565
• Log P: 4.9432096
• Molar Refractivity: 92.7153 cm^3
• Polarizability: 37.0489 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-161 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H15BrN2O2

DETAILS

Sigma Aldrich - 659045

Packaging
1, 5 g in glass bottle