5-methylpyrazine-2-carboxylic acid

• ChemBase ID: 67655
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cnc(cn1)C)C(=O)O
• Canonical SMILES: Cc1cnc(cn1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: RBYJWCRKFLGNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-methylpyrazine-2-carboxylic acid
• Synonyms: 5-Methyl-2-pyrazinecarboxylic acid; 5-Methyl-2-pyrazinecarboxylic acid; 5-Methyl-pyrazine-2-carboxylic Acid; 5-Methyl-2-pyrazinoic Acid; 5-Methylpyrazine Carboxylic Acid; 5-Methyl-pyrazinecarboxylic Acid; 2-Carboxy-5-methylpyrazine; 5-Methylpyrazine-2-carboxylic acid; 2-Methylpyrazine-5-carboxylic acid; 5-甲基-2-吡嗪羧酸; 2-甲基吡嗪-5-羧酸

Database IDs

• CAS Number: 5521-55-1
• EC Number: 413-260-9
• MDL Number: MFCD00068241
• Beilstein Number: 116005
• PubChem SID: 24861517; 162033390; 24885874
• PubChem CID: 122831

CALCULATED PROPERTIES

• Acid pKa: 3.5640564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2189262
• LogD (pH = 7.4): -3.6430905
• Log P: -0.28729564
• Molar Refractivity: 33.2199 cm^3
• Polarizability: 12.716916 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Brown Powder
• Melting Point: 163-165°C (dec.); 164-170 °C; 165-167°C; 167-171 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 2-26-39; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 347647

Packaging
5, 25 g in glass bottle