Imidazole-4-carboxamide

HCID 152917

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Grundinformationen

CAS: 26832-08-6
Standard-SMILES: NC(=O)c1cnc[nH]1
InChIKey: ZBNZAJFNDPPMDT-UHFFFAOYSA-N
Summenformel: C4H5N3O
Durchschnittliche Molmasse: 111,104 g/mol
Monoisotopische Masse: 111,04326178

Namen und Bezeichner

Bevorzugter Name: Imidazole-4-carboxamide
IUPAC: 1H-Imidazole-5-carboxamide
Englischer Name: imidazole-4-carboxamide
Summenformel: C4H5N3O
Molmasse: 111.1

Namen und Synonyme

1H-Imidazole-4-carboxamide1H-iMidazole-5-carboxaMideimidazole-4-carboxamide1H-Imidazol-5-carboxamide4(5)-iMidazolecarboxaMide1H-IMidazol-4-carboxaMideImidazole-4(5)-carboxamideimidazole-4-carboxamide (ICA)

Datenbank-Bezeichner

CAS: 26832-08-6
PubChem CID: 152917
DTXSID: DTXSID20181325
ChEMBL: CHEMBL4558068
EC Number: 846-672-6
Nikkaji: J1.955.455D、J3.731.689J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 71,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 216 °C · 216 °C
Siedepunkt: 549.8 · 549.8±23.0 °C(Predicted)
Dichte: 1.394 · 1.394±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 11.75 · 11.75±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey: ZBNZAJFNDPPMDT-UHFFFAOYSA-N
SMILES: C1NC(C(N)=O)=CN=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Toxikologische Informationen

Natural Pollution Sources · 1 Eintrag

2-Azahypoxanthine and imidazole-4-carboxamide have been isolated from the fairy-ring-forming mushroom Lepista sordida. 2-aza-8-oxo-hypoxanthine is a metabolite of 2-Azahypoxanthine. These three fairy chemicals are endogenous in plants, and are biosynthesized via a purine metabolic pathway.

Sicherheitsdaten

hs_code: 2933.29.9000
hazard_class: IRRITANT

Chemie und Industrie

Verwendung und Herstellung

Industry Uses · 1 Eintrag

The three "fairy chemicals" (2-aza-8-oxohypoxanthine, 2-azahypoxanthine, and imidazole-4-carboxamide) provided tolerance against various stresses and regulated the growth of all plants tested, e.g., rice, wheat, corn, potato, tomato, lettuce, asparagus, tobacco, tea, etc. Also, these chemicals increased the yield of rice, wheat, and other crops in greenhouse and/or field experiments.