4-(Dimethylcarbamoyl)phenylboronic Acid

HCID 3503767

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 405520-68-5
Standard-SMILES: CN(C)C(=O)c1ccc(B(O)O)cc1
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
Summenformel: C9H12BNO3
Durchschnittliche Molmasse: 193,01 g/mol
Monoisotopische Masse: 193,09102364

Namen und Bezeichner

Bevorzugter Name: 4-(Dimethylcarbamoyl)phenylboronic Acid
IUPAC: [4-(dimethylcarbamoyl)phenyl]boronic acid
Englischer Name: 4-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID
Summenformel: C9H12BNO3
Molmasse: 193.01

Namen und Synonyme

4-(dimethylcarbamoyl)phenylboronic acidRefChem:516004686-924-0405520-68-54-(N,N-Dimethylaminocarbonyl)phenylboronic acid(4-(Dimethylcarbamoyl)phenyl)boronic acid[4-(dimethylcarbamoyl)phenyl]boronic Acid4-(N,N-Dimethylcarbamoyl)phenylboronic acidMFCD022589434-(N,N-DIMETHYLAMINOCARBONYL)BENZENE BORONIC ACIDBORONIC ACID, [4-[(DIMETHYLAMINO)CARBONYL]PHENYL]-4-(DIMETHYLCARBAMOYL)BENZENEBORONIC ACID

Weitere Namen anzeigen

4-[(DIMETHYLAMINO)CARBONYL]PHENYLBODimethylaminocarbonyl)phenylboronic acid4-(N,N)-DimethylAmide phenylboronic acid,4-(Dimethylcarbamoyl)benzeneboronic acid 97%4-(N,N-Dimethylcarbamoyl)benzeneboronic acid4-(DiMethylcarbaMoyl)benzeneboronic acid, 97%

AKOS015850617N,N-DIMETHYL 4-BORONOBENZAMIDE4-(dimethylcarbamoyl)-phenylboronic acidSY0310704-(DIMETHYLAMINO)-CARBONYL-BENZENEBORONIC ACIDD2816G1, 4-(N,N-Dimethylaminocarbonyl)-phenylboronic acid, 405520-68-5[4-(dimethylcarSCHEMBL134473

Datenbank-Bezeichner

CAS: 405520-68-5
PubChem CID: 3503767
DTXSID: DTXSID80393109
EC Number: 686-924-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 60,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 141 · 141-145 °C
Siedepunkt: 407.4 · 407.4±47.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.76 · 7.76±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(N(C)C)=O)C=C1)(O)O
CAS Datenbank: 405520 · 405520-68-5(CAS DataBase Reference)

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 1
hs_code: 2931900090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
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

VerwendenReactant for preparation of:• ;Selective glucocorticoid receptor agonists1• ;(thienopyridine)carboxamides as checkpoint 1 kinase (CHK1) inhibitors2• ;[(pyrrolo[2,3-b]pyridinyl)methylene]hydroxybenzofuranones as ATP-competitive inhibitors of the mammalian target of rapamycin3• ;Pyrrolopyridines as inhibitors of insulin-like growth factor-1 receptor tyrosine kinase4Reactant for:• ;Copper-mediated N-arylation of quinazolinediones5