6-니트로인돌린

6-니트로인돌린 · NSC 80658 · CCRIS 3302 · 6-Nitroindzole · 6-nitro-indolin · 6-NITROINDOLINE · 6-NITROINDOLINE, 98+% · 6-Nitroindoline, 98% 5GR

https://huagongshe.com/ko/chemical/29757

식별자 및 물리적 특성

CAS No.	19727-83-4
분자식	C8H8N2O2
평균 분자량	164.16 g/mol
단동위원소 질량	164.0585775 g/mol
SMILES	O=[N+]([O-])c1ccc2c(c1)NCC2
InChIKey	LTNYDSMDSLOMSM-UHFFFAOYSA-N
PubChem CID	29757
ChEMBL	CHEMBL167986
EC No.	243-257-6
DTXSID	DTXSID90173393
현지명	6-니트로인돌린

화학 및 물리적 성질

XLogP	1.9
극성 표면적	57.9
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	0
무거운 원자 수	12
형식 전하	0
복잡도	190
녹는점	67-69 °C (lit.)
끓는 점	291.62°C (rough estimate)
밀도	1.2739 (rough estimate)
굴절률	1.6000 (estimate)
저장 조건	under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태	결정질 분말 또는 결정
pKa(산도 계수)	3.39±0.20(Predicted)
색상	주황색 또는 빨간색
BRN	156434
InChI	1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
InChIKey	LTNYDSMDSLOMSM-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1ccc2CCNc2c1

화학적 성질

orange crystalline powder or red crystals

안전 및 규제

GHS 분류	WarningH302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (13%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (91.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Acute Tox. 4 (13%)Skin Irrit. 2 (91.3%)Eye Irrit. 2 (91.3%)STOT SE 3 (89.1%)
수질 위해 등급(WGK)	3
RTECS 번호	NM1950000
독성	mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00607,
관세 코드	29339900
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-37/39
위험 참고 사항	Irritant
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3

용도

• ;Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1• ;Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2• ;Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3• ;Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4• ;Reactant for preparation of antiarrhythmic benzopyrans5• ;Reactant for preparation of 5-HT2C/2B receptor antagonists6