2-methyl-2-(1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 39847
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C(n1nccc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(n1cccn1)(C)C
• InChI: InChI=1S/C7H10N2O2/c1-7(2,6(10)11)9-5-3-4-8-9/h3-5H,1-2H3,(H,10,11)
• InChIKey: SZGVDJHDIPSUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(pyrazol-1-yl)propanoic acid
• Synonyms: 2-Methyl-2-(1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03844849
• PubChem SID: 161003154
• PubChem CID: 2763345

CALCULATED PROPERTIES

• Acid pKa: 3.7139964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9249227
• LogD (pH = 7.4): -2.4275188
• Log P: 0.7596902
• Molar Refractivity: 50.2532 cm^3
• Polarizability: 15.063965 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 111 °C; 107-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%