2-(3-phenyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 34374
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(ccc(n1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)8-13-7-6-10(12-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
• InChIKey: WLGJCAOQGPHLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3-phenylpyrazol-1-yl)acetic acid; 2-(3-phenylpyrazol-1-yl)acetic acid
• Synonyms: (3-Phenyl-1H-pyrazol-1-yl)acetic acid; 2-(3-phenyl-1H-pyrazol-1-yl)acetic acid; 1-(Carboxymethyl)-3-phenyl-1H-pyrazole, [1-(Carboxymethyl)-1H-pyrazol-3-yl]benzene

Database IDs

• CAS Number: 959574-98-2
• MDL Number: MFCD00665957
• PubChem SID: 160997681
• PubChem CID: 2737161

CALCULATED PROPERTIES

• Acid pKa: 4.119021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5122681
• LogD (pH = 7.4): -1.1774782
• Log P: 1.9121649
• Molar Refractivity: 65.8102 cm^3
• Polarizability: 22.27303 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.959

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%