3-메톡시벤자미드

3-Methoxybenzamide

HCID 98487CAS 5813-86-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(C(N)=O)c1
InChIKey: VKPLPDIMEREJJF-UHFFFAOYSA-N
분자식: C8H9NO2
평균 분자량: 151.16 g/mol
단동위원소 질량: 151.06332853

이름 및 식별자

우선 이름: 3-Methoxybenzamide
IUPAC: 3-methoxybenzamide
현지명: 3-메톡시벤자미드
영어명: 3-Methoxybenzamide
분자식: C8H9NO2
분자량: 151.16

이름 및 동의어

3-Methoxybenzamide5813-86-5m-Anisamidem-MethoxybenzamideBenzamide, 3-methoxy-M8502TLK983MBANSC-28589NSC-209527DTXSID00206848RefChem:94624DTXCID30129339

이름 더 보기

3-메톡시벤자미드3-MBA3-ANISAMIDE3-methoxy-benzamidButyryl-Coenzyme A sodium3-Methoxybenzamide, 10 mM in DMSO3-Methoxybenzamide , 3-Methoxybenzamide

227-379-73-Methoxy-benzamideMFCD00007986CHEMBL1239783MB3pax5-methoxybenzamidebenzamide, m-methoxy-

데이터베이스 식별자

CAS: 5813-86-5
PubChem CID: 98487
DTXSID: DTXSID00206848
ChEMBL: CHEMBL123978
UNII: M8502TLK98
EC Number: 227-379-7
Nikkaji: J218.071E

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

Kovats Retention Index1581

물리화학적 성질

녹는점: 132.5 · 132.5-135.5 °C (lit.)
끓는 점: 280 · 280.0±23.0 °C(Predicted)
밀도: 1.143 · 1.143±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 30 mg/ml,DMSO: · 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
산도 계수 (pKa): 15.81 · 15.81±0.50(Predicted)
색상: White to off-white
수용성: 물에 용해됩니다.
BRN: 2206857 · 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

GHS Classification · 5건

Warning

H315 (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 exposure; Respiratory 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: CV5463333
HS 번호: 2924297099
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationChemicals and drugs that inhibit the action of POLY(ADP-RIBOSE)POLYMERASES.

응용 분야 · 1건

용도3-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.