Basic information
- CAS
100-26-5- Standard SMILES
O=C(O)c1ccc(C(=O)O)nc1- InChIKey
LVPMIMZXDYBCDF-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Overview
Isocinchomeronic acid is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).
Names & identifiers
- Preferred name
- 2,5-Pyridinedicarboxylic acid
- IUPAC
- pyridine-2,5-dicarboxylic acid
- English name
- 2,5-PYRIDINEDICARBOXYLIC ACID
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
2,5-Pyridinedicarboxylic acid100-26-5PYRIDINE-2,5-DICARBOXYLIC ACIDIsocinchomeronic acid4K1KGR926XNSC-177DTXSID3059210CHEBI:468652,5-PDCRefChem:791696DTXCID9032450202-834-2
Show more names
ICA2,5-PYRIDINEDICARBOXYLIC ACID, 10 mM in DMSO2,5-LUTIDINIC ACIDTIMTEC-BB SBB003886RARECHEM AL BO 2394ISOCINCHOMERIC ACIDIsochincomerionicacidNicotinic EP Impurity D
MFCD00006297Pyridinedicarboxylic acid-(2,5)Nicotinic Acid EP Impurity D6-carboxy-nicotinic acidpyridine carboxylate, 6bCHEMBL88972AKOS000119637FG-0457
Database identifiers
- CAS
100-26-5- PubChem CID
- 7493
- DTXSID
DTXSID3059210- ChEMBL
CHEMBL88972- ChEBI
CHEBI:46865- UNII
- 4K1KGR926X
- EC Number
- 202-834-2
- Nikkaji
- J4.981F
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Vapor Pressure0.0000061 [mmHg]
Physical DescriptionSolid; [Merck Index] Light brown solid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 242 · 242-247 °C (dec.)(lit.)
- Boiling point
- 295.67 °C · 295.67°C (rough estimate)
- Density
- 1.5216 · 1.5216 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 1.2 g/l · 1.2g/l
- pka
- 3.06 · 3.06±0.10(Predicted)
- form
- Fine Crystalline Powder
- color
- Yellow to green
- Water Solubility
- 1.237 g/L · 1.237g/L(25 ºC)
- Merck
- 14 · 14,5159
- BRN
- 131697 · 131697
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
- InChIKey
- LVPMIMZXDYBCDF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(nc1)C(O)=O
- CAS DataBase Reference
- 100 · 100-26-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 K1KGR926X · 4K1KGR926X
- EPA Substance Registry System
- 2 · 2,5-Pyridinedicarboxylic acid (100-26-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,5-Pyridinedicarboxylic acid
Isocinchomeronic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed to make nicotinic acid; [Merck Index]
General Manufacturing Information2,5-Pyridinedicarboxylic acid: ACTIVE
Applications
UsesUsed in the preparation of new 2,5-pyridinedicarboxylic acids derivatives as antiviral agents.
Uses2,5-Pyridinedicarboxylic acid can be used:In the synthesis of diorganotin(IV) 2,5-pyridinedicarboxylates.In the preparation of three-dimensional coordination polymers of lanthanide 2,5-pyridinedicarboxylates by hydrothermal method.As an organocatalyst in the synthesis of 1,5-benzodiazepine derivatives via one pot three-component reaction.
Upstream & downstream products
Downstream products
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Additional notes
DefinitionChEBI: A pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5.
Related reactions
28 records
Compound notes
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