3-Methoxybenzamid

3-Methoxybenzamide

HCID 98487CAS 5813-86-5

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Grundinformationen

Standard-SMILES: COc1cccc(C(N)=O)c1
InChIKey: VKPLPDIMEREJJF-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: 3-Methoxybenzamide
IUPAC: 3-methoxybenzamide
Lokaler Name: 3-Methoxybenzamid
Englischer Name: 3-Methoxybenzamide
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

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

Weitere Namen anzeigen

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

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1581

Physikochemische Eigenschaften

Schmelzpunkt: 132.5 · 132.5-135.5 °C (lit.)
Siedepunkt: 280 · 280.0±23.0 °C(Predicted)
Dichte: 1.143 · 1.143±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 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
Aggregatzustand: A crystalline solid
pka: 15.81 · 15.81±0.50(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Soluble in water.
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
CAS Datenbank: 5813 · 5813-86-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 3
hs_code: 2924297099
RTECS-Nr.: CV5463333
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

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

Anwendungen · 1 Eintrag

Verwenden3-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.