HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Pyrazinecarboxylic acid
PYRAZINE-2-CARBOXYLIC ACID · PYRAZINOIC ACID · 2-Carboxypyrazine · NSC 13146 · NSC 27192 · NSC 13146-d3 · NSC 27192-d3 · Pyrazoic acid
Identifiers & Physical Properties
| CAS No. | 98-97-5 |
|---|---|
| Molecular formula | C5H4N2O2 |
| Average molar mass | 124.1 g/mol |
| Monoisotopic mass | 124.02727737 g/mol |
| SMILES | O=C(O)c1cnccn1 |
| InChIKey | NIPZZXUFJPQHNH-UHFFFAOYSA-N |
| PubChem CID | 1047 |
| ChEMBL | CHEMBL613 |
| ChEBI | CHEBI:71311 |
| EC No. | 202-718-1 |
| DTXSID | DTXSID30243367 |
Chemical & Physical Properties
| XLogP | 0.1 |
|---|---|
| Topological polar surface area | 63.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 116 |
| Chemical classes | Nitrogen Compounds -> Pyrazines |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Physical Description | White solid[Merck Index] White or off-white powder[Alfa Aesar MSDS] |
| Melting point | 222-225 °C (dec.)(lit.) |
| Boiling point | 230.85°C (rough estimate) |
| Density | 1.4317 (rough estimate) |
| Vapor pressure | 0.011Pa at 25℃ |
| Refractive index | 1.4800 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly, Heated)SOLUBLE IN COLD WATER |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | pK (25°) 2.92 |
| Color | White to off-white |
| Merck | 14,8970 |
| BRN | 112305 |
| InChI | 1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) |
| InChIKey | NIPZZXUFJPQHNH-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cnccn1 |
| LogP (partition coefficient) | -0.18 |
| CAS DataBase Reference | 98-97-5(CAS DataBase Reference) |
| FDA UNII | 2WB23298SP |
| NIST Chemistry Reference | Pyrazinoic acid(98-97-5) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi,C,F |
| Risk statements (R) | 11-34 |
| Safety statements (S) | 22-24/25-45-36/37/39-26-16 |
| Water hazard class (WGK) | 3 |
| Customs code | 29339990 |
| Storage class | 11 - Combustible Solids |
| REACH registrations | Inactive |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 82.4% (14 of 17) of all reports.WarningH315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 17 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Pyrazinecarboxylic acidStatus: Cease Manufacture Update: 28-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19785Pyrazinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (17.6%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339990 |
| Risk statements (R) | 11-34 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,C,F |
| Safety statements (S) | 22-24/25-45-36/37/39-26-16 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| REACH registrations | Inactive |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
Pyrazinecarboxylic Acid is a very potent urate retaining drug. Pyrazinecarboxylic Acid is a metabolite of the antibacterial agent Pyrazinamide (P840600).
Uses
Labelled analogue of Pyrazinecarboxylic Acid, a very potent urate retaining drug. Pyrazinecarboxylic Acid is a metabolite of the antibacterial agent Pyrazinamide (P840600).