3-히드록시-2-니트로피리딘

3-Hydroxy-2-nitropyridine

HCID 27057CAS 15128-82-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ncccc1O
InChIKey: QBPDSKPWYWIHGA-UHFFFAOYSA-N
분자식: C5H4N2O3
평균 분자량: 140.1 g/mol
단동위원소 질량: 140.02219199

개요

structure in first source

이름 및 식별자

우선 이름: 3-Hydroxy-2-nitropyridine
IUPAC: 2-nitropyridin-3-ol
현지명: 3-히드록시-2-니트로피리딘
영어명: 3-Hydroxy-2-nitropyridine
분자식: C5H4N2O3
분자량: 140.1

이름 및 동의어

3-Hydroxy-2-nitropyridine15128-82-22-Nitro-3-pyridinol3-PYRIDINOL, 2-NITRO-UU357X85YBNSC-97501DTXSID6022264RefChem:502346DTXCID002264239-191-2604-788-22-Nitropyridin-3-ol

이름 더 보기

3-히드록시-2-니트로피리딘3-하이드록시-2-나이트로피리딘2-nitro-3-pyridinoTIMTEC-BB SBB0041683-Hydroxy-2-nitropyrCrizotinib Impurity 82-nitro-3-pyridinolate3-Hydroxy-2-Nitropyrine

2-Nitro-3-hydroxypyridine15128-08-2MFCD00006258UNII-UU357X85YBNSC 975012-Nitro-pyridin-3-olAKOS000120717BP-11548

데이터베이스 식별자

CAS: 15128-82-2
PubChem CID: 27057
DTXSID: DTXSID6022264
UNII: UU357X85YB
EC Number: 239-191-2、604-788-2
Nikkaji: J3.776A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 78.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 133

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 69 · 69-71 °C (lit.)
끓는 점: 256.56 °C · 256.56°C (rough estimate)
밀도: 1.5657 · 1.5657 (rough estimate)
굴절률: 1.48 · 1.4800 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 결정성 분말
산도 계수 (pKa): 0.31 · 0.31±0.22(Predicted)
색상: 노란색
BRN: 124473 · 124473
InChI: InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H
InChIKey: QBPDSKPWYWIHGA-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC=CC=C1O
EPA: 3 · 3-Hydroxy-2-nitropyridine (15128-82-2)

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

Aggregated GHS information provided per 63 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: UU7715000
독성: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04089,
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Hydroxy-2-nitropyridine may be used in the synthesis of novel sulfonates that are potent inhibitors of cell proliferation and tubulin polymerization.

제조 방법 · 1건

Synthesis of 3-hydroxy-2-nitropyridine: add 10g of 3-hydroxypyridine, 80ml of ethyl acetate, 4.2g of KNO3 and 21ml of acetic anhydride into a 250mL three-necked flask, and heat at 45°C with magnetic stirring After the reaction is completed, it is cooled to room temperature, filtered with suction, washed with a small amount of ethyl acetate for 1 to 2 times, the filtrate is taken to adjust the pH to neutrality with saturated NaOH solution, and extracted with ethyl acetate for 3 to 4 times. , take the extract and add activated carbon and heat under reflux for 1 hour, cool and filter, take the filtrate, dry with anhydrous magnesium sulfate, filter, concentrate on a rotary evaporator, and dry in a drying oven. 11.9 g of 3-hydroxy-2-nitropyridine was obtained with a yield of 81%.