1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester

HCID 76810CAS 3304-70-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1nc[nH]c1C(=O)OC
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
Summenformel: C7H8N2O4
Durchschnittliche Molmasse: 184,15 g/mol
Monoisotopische Masse: 184,04840674

Namen und Bezeichner

Bevorzugter Name: 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
IUPAC: dimethyl 1H-imidazole-4,5-dicarboxylate
Englischer Name: Dimethyl 4,5-imidazoledicarboxylate
Summenformel: C7H8N2O4
Molmasse: 184.15

Namen und Synonyme

Dimethyl imidazole-4,5-dicarboxylateNSC 44628NSC 44693Imidazole-4,5-dicarboxylic acid, dimethyl ester1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl esterRefChem:4384103304-70-9DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATEDimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid dimethyl ester4,5-dimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester

Weitere Namen anzeigen

AKOS AU36-M357Dimethyl 4,5-imidazoledicarboxylate 97%Dimethyl 4,5-imidazoledicarboxylate,98%4,5-dimethyl 1H-imidazole-4,5-dicarboxyImidazole-4,5-dicarboxylic acid=dimethylDimethyl1H-Imidazole-4,5-dicarboxylate>

MFCD00051338Dimethyl 4,5-imidazole-dicarboxylateImidazole-4, dimethyl esterF0391-00041H-Imidazole-4, dimethyl ester4,5-Imidazoledicarboxylic acid, dimethyl esterTimTec1_005020MLS000767417

Datenbank-Bezeichner

CAS: 3304-70-9
PubChem CID: 76810
DTXSID: DTXSID1062966
ChEMBL: CHEMBL2134742
EC Number: 692-746-4
Nikkaji: J421.670I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 81,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 219

Experimentelle und physikochemische Eigenschaften

Solubility>27.6 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 207 · 207-212 °C
Siedepunkt: 318.08 °C · 318.08°C (rough estimate)
Dichte: 1.454 · 1.4540 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Fine Crystalline Powder
pka: 8.41 · 8.41±0.10(Predicted)
Farbe: White to light brown
InChI: 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
SMILES: COC(=O)c1nc[nH]c1C(=O)OC
CAS Datenbank: 3304 · 3304-70-9(CAS DataBase Reference)
NIST chemische Informationen: 4 · Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9)
EPA chemische Informationen: 1 H-Imidazole-4,5-dicarboxylic · 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29332900
risk_code: 41
safety_code: 24/25-39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.