pyrazine-2,3-dicarboxylic acid

• ChemBase ID: 65497
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1(c(nccn1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)
• InChIKey: ZUCRGHABDDWQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,3-dicarboxylic acid
• IUPAC Traditional name: 2,3-pyrazinedicarboxylic acid
• Synonyms: 2,3-Dicarboxypyrazine; Pyrazine-2,3-dicarboxylic acid 99%; 2,3-Pyrazine-dicarboxylic acid; pyrazine-2,3-dicarboxylic acid; 2,3-PYRAZINEDICARBOXYLIC ACID; 2,3-Pyrazinedicarboxylic acid; Pyrazine-2,3-dicarboxylic acid; 2,3-吡嗪二羧酸; 2,3-哌嗪二羧酸

Database IDs

• CAS Number: 89-01-0
• EC Number: 201-875-3
• MDL Number: MFCD00006131
• Beilstein Number: 147982
• Merck Index: 147958
• PubChem SID: 24898680; 162031236
• PubChem CID: 66628

CALCULATED PROPERTIES

• Acid pKa: 2.6486318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.875164
• LogD (pH = 7.4): -7.1664104
• Log P: -0.37523258
• Molar Refractivity: 35.5126 cm^3
• Polarizability: 13.497904 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 °C (dec.)(lit.); 188(dec.)°C; ca 188°C dec.
• Boiling Point: ~188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UQ2500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4N2O4

DETAILS

MP Biomedicals - 05218392

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P56208

Packaging
25, 100 g in poly bottle