NBD-Cl

HCID 25043

기본 정보

CAS
10199-89-0
표준 SMILES
O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIKey
IGHBXJSNZCFXNK-UHFFFAOYSA-N
분자식
C6H2ClN3O3
평균 분자량
199.55 g/mol
단동위원소 질량
198.9784686

개요

4-chloro-7-nitrobenzofurazan is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, a fluorescent probe, a fluorochrome and an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor. It is a C-nitro compound, an organochlorine compound and a benzoxadiazole.

이름 및 식별자

우선 이름
NBD-Cl
IUPAC
4-chloro-7-nitro-2,1,3-benzoxadiazole
영어명
4-Chloro-7-nitrobenzofurazan
분자식
C6H2ClN3O3
분자량
199.55

이름 및 동의어

10199-89-04-Chloro-7-nitrobenzofurazan4-Chloro-7-nitro-2,1,3-benzoxadiazoleNBD-Cl2,1,3-Benzoxadiazole, 4-chloro-7-nitro-NBD-chloride7-Chloro-4-nitrobenzofurazan1-Chloro-4-nitrobenzoxadiazoleNBD-C 17-Chloro-4-nitrobenzo-2-oxa-1,3-diazole4-Nitro-7-chlorobenzofurazanNBF-Cl
이름 더 보기
4-chloro-7-nitrobenzo[c][1,2,5]oxadiazole4-Chloro-7-nitro-1,2,3-benzoxadiazoleNBD CHLORIDENBD chloride,98%4-chloro-7-nitrobenzofurazaneBenzofurazan, 4-chloro-7-nitro-4-chloro-7-nitrobenzo-2,1,3-oxadiazole
ChloronitrobenzoxadiazoleEQF2794IREDTXSID2064995CHEBI:78878NSC-228140Nitrobenzoxadiazole ChlorideChloride, NBDNBF Cl

데이터베이스 식별자

CAS
10199-89-0
PubChem CID
25043
DTXSID
DTXSID2064995
ChEMBL
CHEMBL1743207
ChEBI
CHEBI:78878
UNII
EQF2794IRE
EC Number
233-496-4
Nikkaji
J76.301B

물성

구조 계산 물성

XLogP
1.6
극성 표면적
84.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
5
회전 가능 결합 수
0
무거운 원자 수
13

물리화학적 성질

녹는점
97 · 97-99 °C(lit.)
끓는 점
333.1 · 333.1±45.0 °C(Predicted)
밀도
2.0589 · 2.0589 (rough estimate)
굴절률
1.581 · 1.5810 (estimate)
저장 조건
Inert atmosphere,Room Temperature
용해도
메탄올, 디메틸설폭사이드, 디메틸포름아미드 및 클로로포름에 용해됩니다.

화학적 성질

yellow to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzofurazan, 4-chloro-7-nitro-

2,1,3-Benzoxadiazole, 4-chloro-7-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (23.2%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DF8002400
ridadr
UN 2811 6.1/PG 3
HS 번호
29349990
risk_code
22-36/38

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

용도 및 제조

General Manufacturing Information2,1,3-Benzoxadiazole, 4-chloro-7-nitro-: ACTIVE
응용 분야 · 2건

용도4-Chloro-7-nitrobenzofurazan is nonfluorescent until it reacts with primary or secondary amines to produce a fluorescent product. 4-Chloro-7-nitrobenzofurazan has been extensively used as a derivatizing reagent for chromatography analysis of amino acids and low molecular weight amines.

일반 설명4-Chloro-7-nitrobenzofurazan (NBD-Cl) is a highly sensitive chromogenic and fluorogenic reagent. It is reported to react spontaneously with trans-1-methoxy-3-(trimethylsilyloxy)-1,3-butadiene (Danishefsky′s diene), to afford regioselectively the silyl enol ether, via normal electron-demand Diels-Alder (NEDDA) reaction. A study of the molecular structure, vibrational spectra and NBO (Natural Bond Orbital) analysis of NBD–Cl has been undertaken. Its utility as a pre-column derivatization agent has been examined.

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

추가 설명

정의ChEBI: A benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group.

관련 반응

22건

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