Grundinformationen
- Standard-SMILES
NC(=O)c1ccncc1- InChIKey
VFQXVTODMYMSMJ-UHFFFAOYSA-N- Summenformel
- C6H6N2O
- Durchschnittliche Molmasse
- 122,12 g/mol
- Monoisotopische Masse
- 122,04801282
Namen und Bezeichner
- Bevorzugter Name
- Isonicotinamide
- IUPAC
- pyridine-4-carboxamide
- Lokaler Name
- Isonicotinamid
- Englischer Name
- Isonicotinamide
- Summenformel
- C6H6N2O
- Molmasse
- 122.12
Namen und Synonyme
Isonicotinamide1453-82-3pyridine-4-carboxamide4-PYRIDINECARBOXAMIDE4-CarbamoylpyridineIsonicotinic acid amideIsonicotineamideisoniacinamideDTXSID30207564H3BH6YX9QNSC-82353DTXCID50756
Weitere Namen anzeigen
NSC 82353IsonicotimideAURORA KA-3066Isonicotinamid4-AMidopyridineIsonicoitnamideIsonicotinamide99%
CHEBI:6031RefChem:149581215-926-2Pyridine-4-carboxylic acid amideMFCD00006432.gamma.-PyridinecarboxamideISNgamma-Pyridinecarboxamide
Datenbank-Bezeichner
- CAS
1453-82-3- PubChem CID
- 15074
- DTXSID
DTXSID3020756- ChEMBL
CHEMBL271717- ChEBI
CHEBI:6031- UNII
- 4H3BH6YX9Q
- EC Number
- 215-926-2
- Nikkaji
- J68.789H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 56 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 108
Experimentelle und physikochemische Eigenschaften
Vapor Pressure0.00042 [mmHg]
Physical DescriptionWhite powder; [Acros Organics MSDS]
Kovats Retention Index
1408
2894
Physikochemische Eigenschaften
- Schmelzpunkt
- 155 · 155-157 °C(lit.)
- Siedepunkt
- 227.52 °C · 227.52°C (rough estimate)
- Dichte
- 1.2236 · 1.2236 (rough estimate)
- Brechungsindex
- 1.535 · 1.5350 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 1 · pK1: 3.61(+1) (20°C)
- Farbe
- White to Off-White
- Wasserlöslichkeit
- 191.7 g/L · 191.7 g/L (37 ºC)
- BRN
- 2173 · 2173
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChI
- 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
- InChIKey
- VFQXVTODMYMSMJ-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccncc1
- LogP
- -0.28 · -0.28
- CAS Datenbank
- 1453 · 1453-82-3(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Pyridinecarboxamide(1453-82-3)
- EPA chemische Informationen
- Isonicotinamide (1453-82-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 6 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.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Acros Organics MSDS] See Nicotinamide.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98%)
Regulatorische Informationen
Regulatory Information
Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222
4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- RTECS-Nr.
- NR9500000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information4-Pyridinecarboxamide: ACTIVE
Anwendungen
VerwendenIsonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.
Darstellung
synthetischesynthesis of isonicotinamide: In 6g tert-amyl alcohol, add 100mg ferric oxide, 100mg cobalt tetroxide and 100mg manganese dioxide (mass percentage in the mixture: 4.6%), 60mg 4-cyanopyridine (mass percentage in the mixture: 0.91%), 200uL Water (mass percentage in the mixture: 3.0%), mix well; react at 80°C for 24 hours, the conversion rate of 4-cyanopyridine is 99.0%, and the selectivity of the corresponding Isonicotinamide is 99.0%.
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Ergänzende Hinweise
DefinitionChEBI: Isonicotinamide is a pyridinecarboxamide that is the monocarboxylic acid amide derivative of isonicotinic acid. It derives from an isonicotinic acid.
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