6-니트로인다졸

6-Nitroindazole

HCID 24239CAS 7597-18-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
분자식: C7H5N3O2
평균 분자량: 163.13 g/mol
단동위원소 질량: 163.0381764

이름 및 식별자

우선 이름: 6-Nitroindazole
IUPAC: 6-nitro-1H-indazole
현지명: 6-니트로인다졸
영어명: 6-Nitroindazole
분자식: C7H5N3O2
분자량: 163.13

이름 및 동의어

6-Nitroindazole7597-18-46-Nitro-2H-indazole1H-INDAZOLE, 6-NITRO-6-nitro-indazoleDTXSID40884407RefChem:105094DTXCID901023848231-500-96-Nitro-1H-indazole65750-02-96-Nitroisoindazole

이름 더 보기

6-니트로인다졸6-Nitrobrazol6-Nitroindazoles6-nitro-1h-indazol6-Nitroindazole>6-Nitroindazole 97%6-Nitroindazole,98%6-Nitroindazole ,97%

MFCD000056952H-Indazole, 6-nitro-CHEMBL54277MLS000069593NSC-35066NSC-56816SMR0000590166NI

데이터베이스 식별자

CAS: 7597-18-4
PubChem CID: 24239
DTXSID: DTXSID40884407
ChEMBL: CHEMBL54277
UNII: QQ3V5MKN8K
EC Number: 231-500-9
Nikkaji: J208.784G

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 74.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

LogP2.06

Solubility>24.5 [ug/mL] (The mean of the results at pH 7.4)

Ionization Efficiency · 6건

Positive

1.78

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점: 180 · 180-182 °C (lit.)
끓는 점: 290.19 °C · 290.19°C (rough estimate)
밀도: 1.4141 · 1.4141 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: very faint turbidity in hot Methanol
산도 계수 (pKa): 11.08 · 11.08±0.40(Predicted)
물리적 상태: 가루
색상: 연노랑
BRN: 7812 · 7812
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC([N+]([O-])=O)=C2)C=N1
NIST: 6 · 6-Nitroindazole(7597-18-4)
EPA: 1 H-Indazole, · 1H-Indazole, 6-nitro- (7597-18-4)

화학적 성질

yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 1H-Indazole, 6-nitro-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (91.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NK7962100
HS 번호: 29339900
risk_code: 20/21/22-36/37/38-40-68-36
hazard_code: Xn,Xi
safety_code: 26-27-36/37/39
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Indazole, 6-nitro-: INACTIVE

상·하류 제품 정보

상류 원료

하류 제품

6-Iodo-1H-indazole 6-아미노-2-메틸-2H-인다졸 (E)-6-Nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole (E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine 1-메틸-1H-인다졸-6-일라민 5-나이트로-2-크레솔 3-요오도-6-니트로인다졸 6-하이드록시인다졸 5,6-디니트로-1H-인다졸 tert-부틸6-니트로-1H-인다졸-1-카르복실레이트 6-Nitro-1H-indazol-7-aMine 6-아미노인다졸

공급사50 곳

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]

T&W GROUP021-61551611 13296011611 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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