메틸-6-클로로-5-니트로니코네이트

Methyl 6-chloro-5-nitronicotinate

HCID 346961CAS 59237-53-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
InChIKey: BRPREIDVQXJOJH-UHFFFAOYSA-N
분자식: C7H5ClN2O4
평균 분자량: 216.58 g/mol
단동위원소 질량: 215.99378432

이름 및 식별자

우선 이름: Methyl 6-chloro-5-nitronicotinate
IUPAC: methyl 6-chloro-5-nitropyridine-3-carboxylate
현지명: 메틸-6-클로로-5-니트로니코네이트
영어명: Methyl-6-chloro-5-nitronicotinate
분자식: C7H5ClN2O4
분자량: 216.58

이름 및 동의어

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

이름 더 보기

메틸-6-클로로-5-니트로니코네이트6-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 85 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 242

물리화학적 성질

녹는점: 76 °C · 76 °C
끓는 점: 317.8 · 317.8±37.0 °C(Predicted)
밀도: 1.5 · 1.500±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): -4.81 · -4.81±0.10(Predicted)
색상: 미색에서 회색까지
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (75%)

안전 데이터

HS 번호: 2933399990

화학 및 산업

응용 분야 · 2건

개요Methyl 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).

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