3-메톡시벤자미드

3-메톡시벤자미드 · 3-MBA · 3-ANISAMIDE · M-ANISAMIDE · 3-methoxy-benzamid · M-METHOXYBENZAMIDE · 3-METHOXYBENZAMIDE · Benzamide, 3-methoxy-

https://huagongshe.com/ko/chemical/98487

식별자 및 물리적 특성

CAS No.	5813-86-5
분자식	C8H9NO2
평균 분자량	151.16 g/mol
단동위원소 질량	151.06332853 g/mol
SMILES	COc1cccc(C(N)=O)c1
InChIKey	VKPLPDIMEREJJF-UHFFFAOYSA-N
PubChem CID	98487
ChEMBL	CHEMBL123978
EC No.	227-379-7
DTXSID	DTXSID00206848
현지명	3-메톡시벤자미드

화학 및 물리적 성질

XLogP	0.9
극성 표면적	52.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	11
형식 전하	0
복잡도	147
Kovats Retention Index	1581
녹는점	132.5-135.5 °C (lit.)
끓는 점	280.0±23.0 °C(Predicted)
밀도	1.143±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:1): 0.50 mg/ml,Ethanol: 1 mg/ml
물리적 상태	결정성 고체
pKa(산도 계수)	15.81±0.50(Predicted)
색상	White to off-white
용해도	물에 용해됩니다.
BRN	2206857
InChI	InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey	VKPLPDIMEREJJF-UHFFFAOYSA-N
SMILES	C(N)(=O)C1=CC=CC(OC)=C1

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 5 reports by companies from 2 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	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)
수질 위해 등급(WGK)	3
RTECS 번호	CV5463333
관세 코드	2924297099
저장 분류	11 - Combustible Solids

용도

3-Methoxybenzamide is act as an inhibitor of ADP-ribosyltransferase. It is also a weak inhibitor of the essential bacterial cell division protein FtsZ. Alkyl derivatives of 3-Methoxybenzamide are potent antistaphylococcal compounds with suboptimal drug-like properties.