Ethyl 3-aminobenzoate (HCID 11400)

Überblick

Tricaine is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It is functionally related to a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-aminobenzoate
IUPAC: ethyl 3-aminobenzoate
Lokaler Name: Ethyl-3-aminobenzoat
Englischer Name: Ethyl 3-aminobenzoate
Summenformel: C9H11NO2
Molmasse: 165.19

Namen und Synonyme

Ethyl 3-aminobenzoate582-33-23-Aminobenzoic acid ethyl ester3-(Ethoxycarbonyl)anilineBenzoic acid, 3-amino-, ethyl esterm-EthoxycarbonylanilineETHYL M-AMINOBENZOATEm-Aminobenzoic acid, ethyl esterAI3-02743NSC-3959302591PHL19DTXSID1044011

Weitere Namen anzeigen

AKOS BB-7960ASISCHEM C75341ethyl-m-aminobenzpateBenzocaine impurity CBenzocaine EP Impurity C3-Aminobenzoic acid ethyl

CHEBI:81494NSC395933-Aminobenzoic acid, ethyl ester, methanesulfonateTricaine methane sulfonateRefChem:56159DTXCID9024011209-482-9Tricaine

Datenbank-Bezeichner

CAS: 582-33-2
PubChem CID: 11400
DTXSID: DTXSID1044011
ChEMBL: CHEMBL1702228
ChEBI: CHEBI:81494
UNII: 02591PHL19
EC Number: 209-482-9
Nikkaji: J47.824E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Nitrogen Compounds -> Aminobenzoic Acids

Nitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesOptical coefficient

Physical Description · 2 Einträge

Colorless liquid; [Sigma-Aldrich MSDS]

White solid; [Merck Index] Light grey powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 27 · 27-30°C
Siedepunkt: 172 · 172-175 °C/13 mmHg (lit.)
Dichte: 1.107 g/mL · 1.107 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.560(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Liquid or Low Melting Solid
pka: 3.5 · 3.50±0.10(Predicted)
Wichte: 1.127 · 1.127 (20/4℃)
Farbe: Clear yellow to light brown
BRN: 1101967 · 1101967
InChI: 1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKey: ZMCBYSBVJIMENC-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(N)c1
LogP: 1.54 · 1.540 (est)
CAS Datenbank: 582 · 582-33-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3-amino-, ethyl ester(582-33-2)
EPA chemische Informationen: 3 · Ethyl 3-aminobenzoate (582-33-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 3-amino-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 2 Einträge

A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Intravenous LD50 (mouse) = 180 mg/kg; Causes general anesthesia in acute studies of frogs; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.

Verwendung und Herstellung

UsesUsed as an anesthetic for fish; [Merck Index]

General Manufacturing InformationBenzoic acid, 3-amino-, ethyl ester: ACTIVE

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3-Aminobenzoesure

Nachgelagerte Produkte

3-Aminobenzoylmethylamide Boc-3-aminobenzoic acid Ethyl-3-brombenzoat 3-[[4-Amino-9,10-dihydro-9,10-dioxo-3-(sodiosulfo)anthracen-1-yl]amino]benzoic acid ethyl ester Benzoic acid, 3-nitroso-, ethyl ester ethyl 3-[(3-chloropyridin-2-yl)amino]benzoate 3-Hydrazino-benzoic acid ethyl ester 3-[3-(2-Chloroethyl)ureido]benzoic acid ethyl ester ethyl 3-(phenylamino)benzoate 1-(3-Ethoxycarbonylphenyl)-2-thiourea

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish.