4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 62590
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1N=C(CC1=O)C
• InChI: InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: CUGBBQWDGCXWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
• Synonyms: 4-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid; 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid; 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid; 1-(4-羧基苯基)-3-甲基-5-吡唑酮

Database IDs

• CAS Number: 60875-16-3
• EC Number: 262-509-6
• MDL Number: MFCD00003135
• PubChem SID: 24851835; 162028329
• PubChem CID: 109029

CALCULATED PROPERTIES

• Acid pKa: 3.9941194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33084512
• LogD (pH = 7.4): -1.9781502
• Log P: 1.1842835
• Molar Refractivity: 56.7487 cm^3
• Polarizability: 21.259817 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C; 285 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.073

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥98%; 95%
• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - 197556

Packaging
5 g in glass bottle