4-Aminoimidazol-5-carboxamid

5-Aminoimidazole-4-carboxamide

HCID 9679CAS 360-97-4

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Grundinformationen

Standard-SMILES: NC(=O)c1[nH]cnc1N
InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
Summenformel: C4H6N4O
Durchschnittliche Molmasse: 126,12 g/mol
Monoisotopische Masse: 126,05416081

Überblick

5-aminoimidazole-4-carboxamide is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.

Namen und Bezeichner

Bevorzugter Name: 5-Aminoimidazole-4-carboxamide
IUPAC: 4-amino-1H-imidazole-5-carboxamide
Lokaler Name: 4-Aminoimidazol-5-carboxamid
Englischer Name: 5-Amino-4-imidazolecarboxamide
Summenformel: C4H6N4O
Molmasse: 126.12

Namen und Synonyme

360-97-44-Amino-1H-imidazole-5-carboxamide5-Aminoimidazole-4-carboxamide5-amino-1H-imidazole-4-carboxamide4-Amino-5-imidazolecarboxamideAICAAminoimidazole carboxamide5-Aminoimidazol-4-carboxamideIMIDAZOLE-4-CARBOXAMIDE, 5-AMINO-4-Amino-5-imidazole carboxamide4-amino-5-carbamoylimidazole5-Amino-4-imidazolecarboxyamide

Weitere Namen anzeigen

aic4-AMINOIMIDAZOLE-5-CARBOXAMIDE5-amino-1h-imidazole-4-carboxamidba2756NSC 7784diazol-c4-Amino-5-imodazoleDacarbazine Impurity

3V0Y2PDE6KDTXSID8059891NSC-7784CHEBI:20305(4)-amino-4(5)-imidazolecarboxamideBA-2756Carboxamide, AminoimidazoleRefChem:557551

Datenbank-Bezeichner

CAS: 360-97-4
PubChem CID: 9679
DTXSID: DTXSID8059891
ChEMBL: CHEMBL1610
ChEBI: CHEBI:2030
UNII: 3V0Y2PDE6K
EC Number: 206-641-4
Nikkaji: J37.792I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 97,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

LogP-1.10

Solubility>18.9 [ug/mL] (The mean of the results at pH 7.4)

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-170 °C(lit.)
Siedepunkt: 234.22 °C · 234.22°C (rough estimate)
Dichte: 1.3659 · 1.3659 (rough estimate)
Brechungsindex: 1.85 · 1.8500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
Aggregatzustand: Powder
pka: 11.97 · 11.97±0.10(Predicted)
Farbe: White
Wasserlöslichkeit: Soluble in DMSO, Methanol, Water.
InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
SMILES: C1NC(N)=C(C(N)=O)N=1
CAS Datenbank: 360 · 360-97-4(CAS DataBase Reference)
EPA chemische Informationen: 1 H-Imidazole-4-carboxamide, · 1H-Imidazole-4-carboxamide, 5-amino- (360-97-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.9% (1 of 54) of reports.

Warning

H315 (96.3%): 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 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (96.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN2811
hs_code: 29332900
RTECS-Nr.: NI3910000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsFibroblasts

Cellular LocationsCytoplasm

Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)

Verwendung und Herstellung

General Manufacturing Information1H-Imidazole-4-carboxamide, 5-amino-: INACTIVE

Anwendungen

Verwenden5-Amino-4-imidazolecarboxamide may be used in the synthesis of 4-(N′-benzoylcarbamoyl)amino-5-imidazolecarboxamide and 5-amino-1-β-D-ribosyl-4-imidazolecarboxamide-5′-phosphate (AICAR).