1,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13190
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(cnn(c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-7-8(4)2/h3H,1-2H3,(H,9,10)
• InChIKey: SKTIXLZNJZTGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1,5-Dimethyl-1H-pyrazole-4-carboxylic acid; 1,5-Dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 31728-75-3
• MDL Number: MFCD02090876
• PubChem SID: 160976497
• PubChem CID: 1273303

CALCULATED PROPERTIES

• Acid pKa: 3.2794743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9763484
• LogD (pH = 7.4): -3.1788304
• Log P: 0.121823676
• Molar Refractivity: 47.3673 cm^3
• Polarizability: 13.076883 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.371

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%