Methyl 2-amino-5-bromobenzoate

HCID 736224CAS 52727-57-8

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(Br)ccc1N
InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N
Summenformel: C8H8BrNO2
Durchschnittliche Molmasse: 230,06 g/mol
Monoisotopische Masse: 228,9738406

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Methyl 2-amino-5-bromobenzoate
IUPAC: methyl 2-amino-5-bromobenzoate
Englischer Name: METHYL 2-AMINO-5-BROMOBENZOATE
Summenformel: C8H8BrNO2
Molmasse: 230.06

Namen und Synonyme

Methyl 2-amino-5-bromobenzoate52727-57-8DTXSID90352969RefChem:157289DTXCID80304033610-890-8Methyl 5-BromoanthranilateMFCD001447612-Amino-5-bromobenzoic Acid Methyl Estermethyl 2-amino-5-bromo-benzoate5-Bromoanthranilic Acid Methyl EsterBenzoic acid, 2-amino-5-bromo-, methyl ester

Weitere Namen anzeigen

AURORA KA-6223LABOTEST-BB LT004548015-BROMO METHYL ANTHRANILATEMethyl 5-Bromoanthranilate >Methyl 2-aMino-5-broMobenzoate 96%Methyl 2-amino-5-bromobenzoate,98%

2-amino-5-bromo-benzoic acid methyl estermethy 2-amino-5-bromobenzoateBBL019638PS-5220Methyl 5-bromo-2-aminobenzoate2-Amino-5-bromobenzoic Acid Methyl Ester; 5-Bromo-2-aminobenzoic Acid Methyl Ester; 5-Bromoanthranilic Acid Methyl Ester; Methyl 2-Amino-5-bromobenzoate; Methyl 5-Bromo-2-aminobenzoate; Methyl 5-BromoanthranilateFT-0601341methyl-5-bromoanthranilate

Datenbank-Bezeichner

CAS: 52727-57-8
PubChem CID: 736224
DTXSID: DTXSID90352969
EC Number: 610-890-8
Nikkaji: J1.053.015F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-74 °C(lit.)
Siedepunkt: 286.3 · 286.3±20.0 °C(Predicted)
Dichte: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
pka: 1.76 · 1.76±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: Soluble in water.
BRN: 972720 · 972720
InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1N
CAS Datenbank: 52727 · 52727-57-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29224999
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 2-amino-5-bromobenzoate acts as a potential PqsD inhibitor against pseudomonas aeruginosa infections. It is also used in the preparation of hepatitis C virus NS5b RNA polymerase inhibitors. It is involved in plant growth-regulator activity.