Basic information
- CAS
138-60-3- Standard SMILES
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1- InChIKey
XTLJJHGQACAZMS-UHFFFAOYSA-N- Molecular formula
- C7H5NO5
- Average molar mass
- 183.12 g/mol
- Monoisotopic mass
- 183.01677226
Names & identifiers
- Preferred name
- Chelidamic Acid
- IUPAC
- 4-oxo-1H-pyridine-2,6-dicarboxylic acid
- English name
- 4-Hydroxypyridine-2,6-dicarboxylic acid
- Molecular formula
- C7H5NO5
- Molecular weight
- 183.12
Names & synonyms
CHELIDAMIC ACID138-60-31A59BH8SXEDTXSID00160451NSC-3983RefChem:125102DTXCID5082942205-335-84-Hydroxypyridine-2,6-dicarboxylic acid499-51-44-oxo-1,4-dihydropyridine-2,6-dicarboxylic acidChelidamic acid hydrate
Show more names
4-Hydroxydipicolinic acid2,6-Dicarboxy-4-hydroxypyridine4-Hydroxypyridine-2,6-dicarboxylicaci4-Hydroxypyridine-2,6-carboxylic acid6-carbamoyl-4-oxopyran-2-carboxylic a6-carbamoyl-4-oxopyran-2-carboxylic acid4-Hydroxypyridine-2,6-dicarboxylic acid dihydrate4-Hydroxypyridine-2,6-dicarboxylic acid ISO 9001：2015 REACH
4-oxo-1H-pyridine-2,6-dicarboxylic acidHelidaminic acid2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-MFCD000664782,6-Pyridinedicarboxylic acid, 4-hydroxy-UNII-1A59BH8SXE2, 1,4-dihydro-4-oxo-CHEMBL252909
Database identifiers
- CAS
138-60-3、499-51-4- PubChem CID
- 8743
- DTXSID
DTXSID00160451- ChEMBL
CHEMBL252909- UNII
- 1A59BH8SXE
- EC Number
- 205-335-8、696-564-6
- Nikkaji
- J28.108E、J713.292A
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 251 · 251-255 °C (decomp)(Solv: water (7732-18-5))
- Boiling point
- 768.8 · 768.8±60.0 °C(Predicted)
- Density
- 1.725 · 1.725
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Aqueous Base (Slightly, Heated, Sonicated)
- pka
- 0.61 · 0.61±0.50(Predicted)
- form
- Solid
- color
- Dark Brown to Very Dark Brown
- Stability
- Hygroscopic
- InChI
- InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
- InChIKey
- XTLJJHGQACAZMS-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=NC(C(O)=O)=CC(O)=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesHelidaminic Acid is a catalyst used for preparation of substituted methylquinolines in palladium pyridinedicarboxylic acid systems.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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