Methyl 6-chloro-5-nitronicotinate

HCID 346961CAS 59237-53-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
InChIKey: BRPREIDVQXJOJH-UHFFFAOYSA-N
Summenformel: C7H5ClN2O4
Durchschnittliche Molmasse: 216,58 g/mol
Monoisotopische Masse: 215,99378432

Namen und Bezeichner

Bevorzugter Name: Methyl 6-chloro-5-nitronicotinate
IUPAC: methyl 6-chloro-5-nitropyridine-3-carboxylate
Englischer Name: Methyl-6-chloro-5-nitronicotinate
Summenformel: C7H5ClN2O4
Molmasse: 216.58

Namen und Synonyme

Methyl 6-chloro-5-nitronicotinateDTXSID40323982RefChem:817368DTXCID00275099691-005-259237-53-5methyl 6-chloro-5-nitropyridine-3-carboxylateMETHYL6-CHLORO-5-NITRONICOTINATE6-CHLORO-5-NITRONICOTINIC ACID METHYL ESTERMFCD019283416-Chloro-5-nitropyridine-3-carboxylic acid methyl esterNSC405361

Weitere Namen anzeigen

6-chloro-5-nitropyridine-3-carboxylic acidMethyl-6-chloro-5-nitronicotiteMethyl-6-chloro-5-nitronicotinateMethyl-6-chloro-5-nitrocinotinateMethyl 6-chloro-5-nitro-3-pyridylatemethyl 6-chloro-5-nitronicotinic acid6-Chloro-5-nitro-3-pyridinecarboxylic acid6-Chloro-5-nitrosonicotinic acid methyl ester

CS-B0656METHYL 2-CHLORO-3-NITROPYRIDINE-5-CARBOXYLATEAKOS005264545NSC 405361NSC-405361AC-23254NCI60_0038316-CHLORO-5-NITRO METHYL NICOTINATE

Datenbank-Bezeichner

CAS: 59237-53-5
PubChem CID: 346961
DTXSID: DTXSID40323982
ChEMBL: CHEMBL1973028
EC Number: 691-005-2
Nikkaji: J2.877.118E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 85 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Schmelzpunkt: 76 °C · 76 °C
Siedepunkt: 317.8 · 317.8±37.0 °C(Predicted)
Dichte: 1.5 · 1.500±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: -4.81 · -4.81±0.10(Predicted)
Farbe: Off-white to grey
InChI: InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
InChIKey: BRPREIDVQXJOJH-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C([N+]([O-])=O)C=C1C(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Sicherheitsdaten

hs_code: 2933399990

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungMethyl 6-chloro-5-nitronicotinate (CAS No. 59237-53-5), also known as methyl 6-chloro-5-nitropyridine-3-carboxylate , has the molecular formula C₇H₅ClN₂O₄ and a molecular weight of 216.58 . It is an important pharmaceutical intermediate, mainly used in the synthesis of a variety of drugs, including PARP inhibitors, immunomodulators and sulfonamide nicotinic acid derivatives (used to prepare drugs for the treatment of atherosclerosis).

VerwendenMethyl-6-chloro-5-nitronicotinate is a building block used for the synthesis of various pharmaceutical compounds, such as anticoccidial agents.