Basic information
- CAS
2398-81-4- Standard SMILES
O=C(O)c1ccc[n+]([O-])c1- InChIKey
FJCFFCXMEXZEIM-UHFFFAOYSA-N- Molecular formula
- C6H5NO3
- Average molar mass
- 139.11 g/mol
- Monoisotopic mass
- 139.02694302
Names & identifiers
- Preferred name
- Oxiniacic Acid
- IUPAC
- 1-oxidopyridin-1-ium-3-carboxylic acid
- English name
- Nicotinic acid N-oxide
- Molecular formula
- C6H5NO3
- Molecular weight
- 139.11
Names & synonyms
Nicotinic acid N-oxide2398-81-4Oxiniacic acidNicotinic acid 1-oxide3-Pyridinecarboxylic acid, 1-oxideNicotinic acid oxideAcido oxiniacicoAcide oxiniaciqueAcidum oxiniacicumN-Hydroxynicotinic acid3-Pyridinecarboxylic acid oxide3-Carboxypyridine N-oxide
Show more names
OxiniacicOxyniacinNicotinic N-oxideOxynicotinic acidRARECHEM AL BO 0712TIMTEC-BB SBB004182N-oxidenicotinic acidSPECS AJ-333/25022123
Pyridine-3-carboxylic acid N-oxideYY03Q39E6LAcide oxiniacique [INN-French]Acido oxiniacico [INN-Spanish]DTXSID2046543Oxiniacic acid [INN:DCF]NSC-93890Acidum oxiniacicum [INN-Latin]
Database identifiers
- CAS
2398-81-4- PubChem CID
- 16976
- DTXSID
DTXSID2046543- ChEMBL
CHEMBL1591725- ChEBI
CHEBI:134763- UNII
- YY03Q39E6L
- EC Number
- 219-265-0
- Nikkaji
- J1.334.729H、J1.809K
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 254 · 254-255 °C (dec.)(lit.)
- Boiling point
- 255.04 °C · 255.04°C (rough estimate)
- Density
- 1.4429 · 1.4429 (rough estimate)
- refractive index
- 1.5423 · 1.5423 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- benzene: insoluble
- form
- Fine Crystalline Powder
- pka
- 3.19 · 3.19±0.10(Predicted)
- color
- Beige
- Merck
- 14 · 14,6941
- BRN
- 115860 · 115860
- InChI
- InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
- InChIKey
- FJCFFCXMEXZEIM-UHFFFAOYSA-N
- SMILES
- C1[N+]([O-])=CC=CC=1C(O)=O
- CAS DataBase Reference
- 2398 · 2398-81-4(CAS DataBase Reference)
- FDA UNII
- 3 Q39E6L · YY03Q39E6L
- NIST Chemistry Reference
- 3 · 3-Pyridinecarboxylic acid, 1-oxide(2398-81-4)
- EPA Substance Registry System
- 3 · 3-Pyridinecarboxylic acid, 1-oxide (2398-81-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21-36/37/38
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 13-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7350
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (33.3%)
Regulatory information
Regulatory InformationStatus: Active Update: 13-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7350
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- risk_code
- 20/21-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinecarboxylic acid, 1-oxide: ACTIVE
Applications
DescriptionNicotinic acid N-oxide is an organic compound with the formula (HO2C)C5H4NO. It is the N-oxide of nicotinic acid ((HO2C)C5H4N).The compound is a precursor to the popular drugs niflumic acid and pranoprofen.
Usesantilipemic
UsesNicotinic acid N-oxide was used in a study to develop liquid chromatographic method for determination of free nicotinic acid and its metabolites in plasma and urine. It was used to synthesize and characterize peroxo complexes of vanadium(V) and molybdenum (VI) with nicotinic acid and nicotinic acid N-oxide.
General DescriptionNicotinic acid N-oxide acts as a ligand and forms lead-carboxylate complexes having phosphorescent properties.
Preparation methods
PreparationNicotinic acid N-oxide is prepared by oxidation of nicotinic acid or the hydrolysis of 3-cyanopyridine N-oxide.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
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温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
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MedChemexpress LLC021-58955995 · [email protected]
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湖北成海化工有限公司027-59220433 18327245847 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
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ChemeGen 中国18818260767 · [email protected]
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TCI Europe320-37350700 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
济南泺合医药技术有限公司86-0531-68658065 15726150375 · [email protected]
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江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
合肥纳禾生物科技有限公司0551-65629887 18010855303 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南京伶亚生物医药科技有限公司18068075658 · [email protected]
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九鼎化学（上海）科技有限公司4009209199 · [email protected]
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上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Additional notes
DefinitionChEBI: Oxiniacic acid is an aromatic carboxylic acid and a member of pyridines.
Related reactions
21 records
Compound notes
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