4-Hydroxy-2-pyridinecarboxylic Acid
Basic information
- CAS
22468-26-4- Standard SMILES
O=C(O)c1cc(=O)cc[nH]1- InChIKey
MXXLHBCSVDDTIX-UHFFFAOYSA-N- Molecular formula
- C6H5NO3
- Average molar mass
- 139.11 g/mol
- Monoisotopic mass
- 139.02694302
Names & identifiers
- Preferred name
- 4-Hydroxy-2-pyridinecarboxylic Acid
- IUPAC
- 4-oxo-1H-pyridine-2-carboxylic acid
- English name
- 4-Hydroxypyridine-2-carboxylic acid
- Molecular formula
- C6H5NO3
- Molecular weight
- 139.11
Names & synonyms
4-Hydroxy-2-pyridinecarboxylic acidRefChem:523773688-036-94-Hydroxypicolinic acid22468-26-44-hydroxypyridine-2-carboxylic acid98321-24-54-oxo-1,4-dihydropyridine-2-carboxylic acid4-oxo-1H-pyridine-2-carboxylic acidMFCD005211552-Pyridinecarboxylic acid, 1,4-dihydro-4-oxo-1,4-dihydro-4-oxo-2-Pyridinecarboxylic acid
Show more names
AURORA 23318AKOS BBS-00001360IFLAB-BB F1926-00034-HydroxypicolinicaciOTAVA-BB BB70175200472-Pyridinecarboxylic acid, 4-hydroxy-4-HYDROXYPYRIDINE-2-CARBOXYLIC ACID 98%
2-Pyridinecarboxylicacid,1,4-dihydro-4-oxo-(9CI)4-Hydroxypicolinicacid4-Hydroxy-picolinsaureSCHEMBL65841DTXSID70352740STR089054-Hydroxy-pyridine-2-carboxylic acidCS-W002643
Database identifiers
- CAS
22468-26-4- PubChem CID
- 735149
- DTXSID
DTXSID70352740- ChEMBL
CHEMBL5411094- EC Number
- 688-036-9
- Nikkaji
- J991.580J
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Melting point
- 280 ℃ · ca 280℃
- Boiling point
- 582.3 · 582.3±35.0 °C(Predicted)
- Density
- 1.485 · 1.485±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to crystal
- pka
- 1.2 · 1.20±0.50(Predicted)
- color
- White to Almost white
- Water Solubility
- slightly soluble in water.
- InChI
- InChI=1S/C6H5NO3/c8-4-1-2-7-5(3-4)6(9)10/h1-3H,(H,7,8)(H,9,10)
- InChIKey
- MXXLHBCSVDDTIX-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=NC=CC(O)=C1
- CAS DataBase Reference
- 22468 · 22468-26-4(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 37 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29333990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- 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
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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