methyl 1H-1,3-benzodiazole-5-carboxylate

HCID 2779733CAS 26663-77-4

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc2nc[nH]c2c1
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: methyl 1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 3H-benzimidazole-5-carboxylate
Englischer Name: Methyl Benzimidazole-5-carboxylate
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

methyl 1H-1,3-benzodiazole-5-carboxylateRefChem:812809849-255-726663-77-4METHYL BENZIMIDAZOLE-5-CARBOXYLATEMethyl 1H-benzimidazole-5-carboxylateMETHYL 1H-BENZO[D]IMIDAZOLE-5-CARBOXYLATE1H-Benzimidazole-5-carboxylic acid methyl estermethyl 3H-benzimidazole-5-carboxylateMFCD03407310methyl 1H-benzo[d]imidazole-6-carboxylate1H-Benzimidazole-5-carboxylicacidmethylester

Weitere Namen anzeigen

AKOS BBS-00000245Benzimidazole-5-methyl formate5-(Methoxycarbonyl)benziMidazoleMethyl 5-BenziMidazolecarboxylateMethylBenzimidazole-5-carboxylate>METHYL 1H-BENZIMIDAZOLE-5-CARBOXYLATE

1H-Benzimidazole-5-carboxylic acid, methyl esterMaybridge4_0026831H-benzoimidazole-5-carboxylic acid methyl ester5-MethoxycarbonylbenzimidazoleSCHEMBL1379298SCHEMBL1379300SCHEMBL28305969SCHEMBL29465824

Datenbank-Bezeichner

CAS: 26663-77-4
PubChem CID: 2779733
DTXSID: DTXSID80381526
EC Number: 849-255-7
Nikkaji: J582.740J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 139 °C · 139 °C
Siedepunkt: 416.2 · 416.2±18.0 °C(Predicted)
Dichte: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 11.67 · 11.67±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
SMILES: C1NC2=CC(C(OC)=O)=CC=C2N=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933998090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen

VerwendenMethyl Benzimidazole-5-carboxylate can be used as an intermediate used for the synthesis of a number of bioisosteric benzimidazoles as inhibitors of human cytosolic phospholipase A2α.