5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 35379
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(noc(c1)Cn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)Cc1onc(c1)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c1-6-3-10-12(4-6)5-7-2-8(9(13)14)11-15-7/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: OZACKUJOJQBLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid; 5-[(4-Methyl-1H-pyrazol-1-yl)methyl]isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 1170258-35-1
• MDL Number: MFCD12027289
• PubChem SID: 160998686
• PubChem CID: 25219677

CALCULATED PROPERTIES

• Acid pKa: 3.9132798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63006073
• LogD (pH = 7.4): -2.2418914
• Log P: 0.96698016
• Molar Refractivity: 62.8189 cm^3
• Polarizability: 18.73008 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.689

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%