2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 239331
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(cn(nc1)C)C(C(=O)O)O
• Canonical SMILES: OC(=O)C(c1cnn(c1)C)O
• InChI: InChI=1S/C6H8N2O3/c1-8-3-4(2-7-8)5(9)6(10)11/h2-3,5,9H,1H3,(H,10,11)
• InChIKey: YMYLQHUIUIEECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: hydroxy(1-methylpyrazol-4-yl)acetic acid
• Synonyms: 2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD14602019
• PubChem SID: 164295241
• PubChem CID: 61237064

CALCULATED PROPERTIES

• Acid pKa: 3.165039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.018438
• LogD (pH = 7.4): -4.1331444
• Log P: -0.8647973
• Molar Refractivity: 47.6072 cm^3
• Polarizability: 13.855638 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.383

Product Information

• Purity: 95%