Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

HCID 2759930

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Grundinformationen

CAS: 13138-76-6
Standard-SMILES: COC(=O)c1cc([N+](=O)[O-])cn1C
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
Summenformel: C7H8N2O4
Durchschnittliche Molmasse: 184,15 g/mol
Monoisotopische Masse: 184,04840674

Namen und Bezeichner

Bevorzugter Name: Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
IUPAC: methyl 1-methyl-4-nitropyrrole-2-carboxylate
Englischer Name: Methyl-4-nitro-1-methyl pyrrole-2-carboxylate
Summenformel: C7H8N2O4
Molmasse: 184.15

Namen und Synonyme

13138-76-6methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylateDTXSID00374970RefChem:353373DTXCID50326000674-124-4methyl 1-methyl-4-nitropyrrole-2-carboxylate1-methyl-4-nitropyrrole-2-carboxylic acid methyl estermethyl-4-nitro-1-methyl pyrrole-2-carboxylateMFCD037891121H-PYRROLE-2-CARBOXYLIC ACID, 1-METHYL-4-NITRO-, METHYL ESTER1-methyl-4-nitro-1h-pyrrole-2-carboxylic acid methyl ester

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Methyl 1-methyl-4-nitro-pyrrole-2-carboxylate

Methyl 1-methyl-4-nitro-pyrrole-2-carboxylate, AldrichCPRAMY36485Methyl1-methyl-4-nitro-1H-pyrrole-2-carboxylateSCHEMBL2388875Methyl 4-Nitro-1-methyl pyrroSEOKAHOXOYKYKS-UHFFFAOYSA-NALBB-014670AKOS005174790

Datenbank-Bezeichner

CAS: 13138-76-6
PubChem CID: 2759930
DTXSID: DTXSID00374970
EC Number: 674-124-4
Nikkaji: J1.264.875H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 77,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 113 °C · 113 °C
Siedepunkt: 305.2 · 305.2±22.0 °C(Predicted)
Dichte: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -12.72 · -12.72±0.70(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
SMILES: N1(C)C=C([N+]([O-])=O)C=C1C(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

hs_code: 2933998090
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenMethyl 1-Methyl-4-nitro-1H-pyrrole-2-carboxylate is used in preparation of Aminoglycosides as DNA binding agents with minor groove binding tail.