(4-Boc-Aminophenyl)Boronic Acid

HCID 3613184

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 380430-49-9
Standard-SMILES: CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1
InChIKey: UBVOLHQIEQVXGM-UHFFFAOYSA-N
Summenformel: C11H16BNO4
Durchschnittliche Molmasse: 237,06 g/mol
Monoisotopische Masse: 237,11723839

Namen und Bezeichner

Bevorzugter Name: (4-Boc-Aminophenyl)Boronic Acid
IUPAC: [4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
Englischer Name: (4-Boc-aminophenyl)boronic acid
Summenformel: C11H16BNO4
Molmasse: 237.06

Namen und Synonyme

380430-49-9(4-Boc-Aminophenyl)Boronic AcidDTXSID40394192RefChem:208579DTXCID30345052670-415-54-(N-Boc-amino)phenylboronic acid4-BOC-aminophenylboronic acid(4-((tert-Butoxycarbonyl)amino)phenyl)boronic acid[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic Acid4-(Boc-amino)phenylboronic AcidMFCD02093054

Weitere Namen anzeigen

4-[(tert-Butoxycarbonyl)amino]phenylboronic Acid (contains varying amounts of Anhydride)(S)-N-((3R,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamideAVAC-002(4-Boc-Aminophenyl)Atogepant Impurity 394-Boc-AminophenylboronicaciN-BOC-4-AMINOBENZENEBORONIC ACID

4-(tert-Butoxycarbonyl)aminophenylboronic acid4-(BOC-AMINO)BENZENEBORONIC ACID(4-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid(4-Boc-Aminophenyl);boronic acid4-[(tert-butoxycarbonyl)amino]phenylboronic acidSCHEMBL59499[4-(tert-butoxycarbonylamino)phenyl]boronic acidHY-W000923

Datenbank-Bezeichner

CAS: 380430-49-9
PubChem CID: 3613184
DTXSID: DTXSID40394192
EC Number: 670-415-5
Nikkaji: J1.962.976G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 78,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 257

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-204 °C (dec.) (lit.)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystals or Crystalline Powder
pka: 8 · 8+-.0.17(Predicted)
Farbe: White to brown
InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey: UBVOLHQIEQVXGM-UHFFFAOYSA-N
SMILES: C(C)(C)(C)OC(=O)NC1C=CC(B(O)O)=CC=1
CAS Datenbank: 380430 · 380430-49-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.