6-クロロ-5-ニトロニコチン酸メチル

Methyl 6-chloro-5-nitronicotinate

HCID 346961

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基本情報

CAS: 59237-53-5
標準SMILES: COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
InChIKey: BRPREIDVQXJOJH-UHFFFAOYSA-N
分子式: C7H5ClN2O4
平均分子量: 216.58 g/mol
単同位体質量: 215.99378432

名称と識別子

優先名称: Methyl 6-chloro-5-nitronicotinate
IUPAC: methyl 6-chloro-5-nitropyridine-3-carboxylate
現地名: 6-クロロ-5-ニトロニコチン酸メチル
英語名: Methyl-6-chloro-5-nitronicotinate
分子式: C7H5ClN2O4
分子量: 216.58

名称と別名

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

名称をさらに表示

6-クロロ-5-ニトロニコチン酸メチル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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.5
極性表面積: 85 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 242

物理化学的性質

融点: 76 °C · 76 °C
沸点: 317.8 · 317.8±37.0 °C(Predicted)
比重(密度): 1.5 · 1.500±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): -4.81 · -4.81±0.10(Predicted)
色: 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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (75%)

安全データ

hs_code: 2933399990

化学と産業

応用分野 · 2 件

説明Methyl 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).

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