1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 19249
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(n(ncc1)C)C(=O)O
• Canonical SMILES: Cn1nccc1C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)
• InChIKey: JREJQAWGQCMSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methylpyrazole-3-carboxylic acid
• Synonyms: 1-methyl-1H-pyrazole-5-carboxylic acid; 2-Methyl-2H-pyrazole-3-carboxylic acid; 2-Methyl-2H-pyrazole-3-carboxylic acid; 5-Carboxy-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-5-carboxylic acid 97%; 1-Methylpyrazole-5-carboxylic acid; 1-Methyl-1H-pyrazole-5-carboxylic acid; 1-甲基-吡唑-5-羧酸; 1-甲基-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 16034-46-1
• MDL Number: MFCD00464253
• PubChem SID: 160982556
• PubChem CID: 643158

CALCULATED PROPERTIES

• Acid pKa: 3.286838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2221649
• LogD (pH = 7.4): -3.4513557
• Log P: -0.021310095
• Molar Refractivity: 42.0951 cm^3
• Polarizability: 11.335582 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225 °C; 220-225°C; 222-225°C; 224 - 226°C
• Hydrophobicity(logP): 0.402

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 722138

Packaging
1 g in glass bottle