5-Hydroxynicotinic acid
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Basic information
- CAS
27828-71-3- Standard SMILES
O=C(O)c1cncc(O)c1- InChIKey
ATTDCVLRGFEHEO-UHFFFAOYSA-N- Molecular formula
- C6H5NO3
- Average molar mass
- 139.11 g/mol
- Monoisotopic mass
- 139.02694302
Overview
5-Hydroxynicotinic acid is a member of pyridines and an aromatic carboxylic acid.
Names & identifiers
- Preferred name
- 5-Hydroxynicotinic acid
- IUPAC
- 5-hydroxypyridine-3-carboxylic acid
- English name
- 5-Hydroxynicotinic acid
- Molecular formula
- C6H5NO3
- Molecular weight
- 139.11
Names & synonyms
5-Hydroxynicotinic acid27828-71-35-Hydroxy-3-pyridinecarboxylic acidDTXSID50182143RefChem:102920DTXCID60104634622-583-65-hydroxypyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 5-hydroxy-5-Hydroxy-nicotinic acidMFCD001291175-hydroxy nicotinic acid
Show more names
AKOS NCG-00225-HydroxynicotinicNicotinic acid-004TIMTEC-BB SBB0102735-Hydroxynicotinic a5-hydroxy-nicotinicaci5-Hydroxy nicotic acidHydroxynicotinicacid 5-5-HydroxynicotinicAcid>
SCHEMBL186161CHEMBL2146902BBL010930BDBM50391823CS-W009148NCGC00342404-01Q274557725-hydroxynicotinicacid
Database identifiers
- CAS
27828-71-3- PubChem CID
- 34037
- DTXSID
DTXSID50182143- ChEMBL
CHEMBL2146902- ChEBI
CHEBI:169995- EC Number
- 622-583-6
- Nikkaji
- J28.110G
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 299 °C · 299 °C
- Boiling point
- 519.3 · 519.3±35.0 °C(Predicted)
- Density
- 1.485 · 1.485±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 2.08 · 2.08±0.10(Predicted)
- form
- powder to crystal
- color
- White to Yellow
- BRN
- 115847 · 115847
- InChI
- InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
- InChIKey
- ATTDCVLRGFEHEO-UHFFFAOYSA-N
- SMILES
- C1=NC=C(O)C=C1C(O)=O
- CAS DataBase Reference
- 27828 · 27828-71-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 48 reports by companies from 7 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
- 3
- rtecs
- QT1757500
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant/Keep Cold
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Hydroxynicotinic acid is a nicotinic acid analog with potential inhibitory effect on the metabolism nicotinic acid by human platelets. Used in the investigation of the hydroxylation mechanism of the flaovoprotein 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase (MHPCO).
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 5-Hydroxynicotinic acid is an aromatic carboxylic acid and a member of pyridines.
Related reactions
16 records
Compound notes
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