Grundinformationen
- Standard-SMILES
O=C(O)c1ccncc1- InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N- Summenformel
- C6H5NO2
- Durchschnittliche Molmasse
- 123,11 g/mol
- Monoisotopische Masse
- 123,0320284
Überblick
Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
Namen und Bezeichner
- Bevorzugter Name
- Isonicotinic Acid
- IUPAC
- pyridine-4-carboxylic acid
- Lokaler Name
- Isonicotinsure
- Englischer Name
- Isonicotinic acid
- Summenformel
- C6H5NO2
- Molmasse
- 123.11
Namen und Synonyme
ISONICOTINIC ACID55-22-14-Pyridinecarboxylic acidPyridine-4-carboxylic acid4-Carboxypyridinegamma-Picolinic acidp-Pyridinecarboxylic acidgamma-Pyridinecarboxylic acidDTXSID8020757NSC-1483Y8SYN761TQDTXCID80757
Weitere Namen anzeigen
INAPYRIDINE-3-CARBOXYLIC ACIDIsonicotinicIsonicotic acidcotinic acid
CHEBI:6032Acid, IsonicotinicRefChem:791922200-228-24-Picolinic acid.gamma.-Picolinic acidAcide iso-nicotinique1,4-Dihydroisonicotinic acid
Datenbank-Bezeichner
- CAS
163751-04-0、55-22-1- PubChem CID
- 5922
- DTXSID
DTXSID8020757- ChEMBL
CHEMBL1203- ChEBI
CHEBI:6032- UNII
- Y8SYN761TQ
- EC Number
- 200-228-2
- Nikkaji
- J4.559D、J452.015G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 50,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 108
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyridines
SpringerMaterials PropertiesChemical shift
LogP-0.57
Vapor Pressure0.00789 [mmHg]
Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Dissociation Constants1.77
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · ≥300 °C (lit.)
- Siedepunkt
- 260 °C · 260 °C (15 mmHg)
- Dichte
- 1 · 1,47g/cm
- Brechungsindex
- 1.5423 · 1.5423 (estimate)
- Flammpunkt
- 260 °C/15mm · 260°C/15mm
- storage temp.
- no restrictions.
- Löslichkeit
- 6 g/l · 6g/l
- pka
- 4.96 · 4.96(at 25℃)
- Aggregatzustand
- powder
- Farbe
- yellow to tan
- PH
- 3 · 3-4 (6g/l, H2O, 20℃)(saturated solution)
- Biologische Quelle
- rabbit
- Wasserlöslichkeit
- 5.2 g/L · 5.2 g/L (20 ºC)
- Merck
- 14 · 14,5187
- BRN
- 109599 · 109599
- Henry's Law Constant
- 1.6 · 1.6×104 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - MISCELLANEOUS
- InChI
- 1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
- InChIKey
- TWBYWOBDOCUKOW-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccncc1
- CAS Datenbank
- 55 · 55-22-1(CAS DataBase Reference)
- NIST chemische Informationen
- Isonicotinic acid(55-22-1)
- EPA chemische Informationen
- Isonicotinic acid (55-22-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 35.8% (34 of 95) of reports.
Warning
H315 (57.9%): 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 95 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 4-Pyridinecarboxylic acid
Status: Active Update: 16-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22523
4-Pyridinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes somnolence, ataxia, and changes in motor activity in oral lethal-dose studies of rats; Causes other liver changes and multiple enzyme effects in 40-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Nicotinic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (57.9%)
Toxikologische Informationen
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29333999
- RTECS-Nr.
- NS1103000
- risk_code
- 36/37/38
- Toxizität
- LD50 orally in Rabbit: 5000 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsKidney
Verwendung und Herstellung
General Manufacturing Information4-Pyridinecarboxylic acid: ACTIVE
Anwendungen
VerwendenIsonicotinic acid is a metabolite of isoniazid. It is an isomer of nicotinic acid. The chronic toxicity of isonicotinic acid is slightly higher than that of isonicotinic acid hydrazide ( INH ) .Isonicotinic acid is a moderately basic compound (based on its pKa). Isonicotinic acid is an organic compound with a carboxyl group on a pyridine ring. The carboxyl group for isonicotinic acid is on the 4-position instead of the 3-position for nicotinic acid. It is an isomer of nicotinic acid. Isonicotinic acid is a metabolite of isoniazid.Isonicotinic acid considered to be inactive isomer of nicotinic acid. Isonicotinic acid is a metabolite of pyridine-4-carboxy hydrazide (isonicotinyl hydrazide; isoniazid) a front-line weapon in the battle against tuberculosis. Isonicotinic acid and its derivatives are used in manufacturing pharmaceuticals and agrochemicals.Used in the biological study of differentiation induced by nicotinic acid, nicotinamide and isonicotinic acid in human leukemia cell lines
Darstellung
synthetischeIsonicotinic acid is synthesized by continuous oxidation with 4-methylpyridine as raw material and vanadium pentoxide as catalyst. The purity of the industrial product isonicotinic acid is more than 95%, and the yield of the above method is 70-75%. The consumption of 4-methylpyridine per ton of product is 1070kg.
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Ergänzende Hinweise
DefinitionChEBI: Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
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