tert-Butyl 4-(aminomethyl)benzoate

HCID 14514888

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Grundinformationen

CAS: 107045-28-3
Standard-SMILES: CC(C)(C)OC(=O)c1ccc(CN)cc1
InChIKey: YCEJUWBZSJVVNE-UHFFFAOYSA-N
Summenformel: C12H17NO2
Durchschnittliche Molmasse: 207,27 g/mol
Monoisotopische Masse: 207,12592879

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-(aminomethyl)benzoate
IUPAC: tert-butyl 4-(aminomethyl)benzoate
Englischer Name: tert-butyl 4-(aMinoMethyl)benzoate
Summenformel: C12H17NO2
Molmasse: 207.27

Namen und Synonyme

tert-butyl 4-(aminomethyl)benzoate107045-28-3DTXSID20561183RefChem:383531DTXCID20511961826-629-8Tert-butyl 4-aminomethyl-benzoate4-(Aminomethyl)benzoic acid tert-butyl esterMFCD049734514-Amino-methyl-benzoic acid mono tert-butyl esterSCHEMBL422913SCHEMBL7328760

Weitere Namen anzeigen

Butyl-4-amino-Methyl-Benzoic acid esterBenzoic acid, 4-(aminomethyl)-, 1,1-dimethylethyl ester

CHEMBL5020888tert-butyl4-(aminomethyl)benzoateYCEJUWBZSJVVNE-UHFFFAOYSA-NHEA04528AB6520AKOS008140762AS-7052SB30469

Datenbank-Bezeichner

CAS: 107045-28-3
PubChem CID: 14514888
DTXSID: DTXSID20561183
ChEMBL: CHEMBL5020888
EC Number: 826-629-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 212

Physikochemische Eigenschaften

Siedepunkt: 311.8 · 311.8±25.0 °C(Predicted)
Dichte: 1.052 · 1.052±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 8.66 · 8.66±0.10(Predicted)
InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3
InChIKey: YCEJUWBZSJVVNE-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(CN)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

VerwendenTert-butyl 4-(aminomethyl)benzoate is a reactant in the preparation of benzimidazoles and analogs and their use as protein kinase inhibitors.