Benzoic acid, 4-amino-, 1,1-dimethylethyl ester

HCID 233272CAS 18144-47-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)c1ccc(N)cc1
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
Summenformel: C11H15NO2
Durchschnittliche Molmasse: 193,24 g/mol
Monoisotopische Masse: 193,11027872

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 4-amino-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 4-aminobenzoate
Englischer Name: tert-Butyl 4-aminobenzoate
Summenformel: C11H15NO2
Molmasse: 193.24

Namen und Synonyme

Benzoic acid, 4-amino-, 1,1-dimethylethyl esterRefChem:565947629-537-4tert-Butyl 4-aminobenzoate18144-47-34-Aminobenzoic Acid tert-Butyl EsterTERT-BUTYL-4-AMINOBENZOATEMFCD00665790T-Butyl 4-aminobenzoate1,1-dimethylethyl 4-aminobenzoatetert-Butyl4-aminobenzoate4-Amino-benzoic acid tert-butyl ester

Weitere Namen anzeigen

BUTTPARK 14\02-67tert-Butyl 4-aminobeert-butyl4-aminobenzoateTert-Butyl p-aMinobenzoatetert-butyl 4-azanylbenzoate4-(tert-Butoxycarbonyl)anilinetert-Butyl 4-Aminobenzoate >tert-butyl 4-aminobenzoate 98%

NSC31647t-butyl-4-aminobenzoate4-tert.butoxycarbonyl-anilinetert.-butyl 4-amino-benzoateSCHEMBL3801524-tert.butyloxycarbonyl-anilineDTXSID002834574-aminobenzoic acid t-butyl ester

Datenbank-Bezeichner

CAS: 18144-47-3
PubChem CID: 233272
DTXSID: DTXSID00283457
EC Number: 629-537-4
Nikkaji: J870.258F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110 °C
Siedepunkt: 322.4 · 322.4±15.0 °C(Predicted)
Dichte: 1.078 · 1.078±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 2.43 · 2.43±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2803178 · 2803178
Major Application: peptide synthesis
InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(N)C=C1
CAS Datenbank: 18144 · 18144-47-3(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 (97.7%): 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 43 reports by companies from 6 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%)；STOT SE 3 (97.7%)

Sicherheitsdaten

F: 10-34
wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentert-Butyl 4-aminobenzoate can be used to synthesise structural units for antifolate and a novel liver-targeted coupling of PSN-357, a glycogen phosphorylase inhibitor for the treatment of diabetes. It can also be used in the synthesis of tert-butyl 4-aminobenzoate n-substituted derivatives[1].