HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,5-Pyridinedicarboxylic acid
PYRIDINE-3,5-DICARBOXYLIC ACID · 3,5-Pyridinedicarboxylate · DINICOTINIC ACID · NSC 6497 · AKOS 220-60 · inicotinicaci · 3, 5-pyridinic acid · Nicardipine USP RC D
Identifiers & Physical Properties
| CAS No. | 499-81-0 |
|---|---|
| Molecular formula | C7H5NO4 |
| Average molar mass | 167.12 g/mol |
| Monoisotopic mass | 167.02185764 g/mol |
| SMILES | O=C(O)c1cncc(C(=O)O)c1 |
| InChIKey | MPFLRYZEEAQMLQ-UHFFFAOYSA-N |
| PubChem CID | 10366 |
| ChEMBL | CHEMBL446761 |
| ChEBI | CHEBI:46875 |
| EC No. | 207-893-8 |
| DTXSID | DTXSID10198149 |
Chemical & Physical Properties
| XLogP | -0.1 |
|---|---|
| Topological polar surface area | 87.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 184 |
| Melting point | >300 °C (lit.) |
| Boiling point | 295.67°C (rough estimate) |
| Density | 1.5216 (rough estimate) |
| Refractive index | 1.6280 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | 1.0g/linsoluble |
| pKa (acidity coefficient) | 2.8(at 25℃) |
| Physical state | Powder |
| Color | White to almost white |
| BRN | 131640 |
| InChI | InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12) |
| InChIKey | MPFLRYZEEAQMLQ-UHFFFAOYSA-N |
| SMILES | C1=NC=C(C(O)=O)C=C1C(O)=O |
| CAS DataBase Reference | 499-81-0(CAS DataBase Reference) |
| FDA UNII | N5NMH4PZ3D |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36-24/25-36/37/39 |
| UN transport number | 2811 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29333999 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Pyridine-3,5-dicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | 2811 |
| Customs code | 29333999 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-24/25-36/37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
3,5-Pyridinedicarboxylic Acid is a competitive inhibitor of butyrobetaine hydroxylase. It is also used as organic synthesis and pharmaceutical intermediates.