Grundinformationen
- Standard-SMILES
CNC(=O)c1ccc(B(O)O)cc1- InChIKey
UWKSYZHFTGONHY-UHFFFAOYSA-N- Summenformel
- C8H10BNO3
- Durchschnittliche Molmasse
- 178,98 g/mol
- Monoisotopische Masse
- 179,07537358
Namen und Bezeichner
- Bevorzugter Name
- 4-(Methylcarbamoyl)benzeneboronic acid
- IUPAC
- [4-(methylcarbamoyl)phenyl]boronic acid
- Englischer Name
- 4-(N-Methylaminocarbonyl)phenylboronic acid
- Summenformel
- C8H10BNO3
- Molmasse
- 178.98
Namen und Synonyme
4-(METHYLCARBAMOYL)BENZENEBORONIC ACIDRefChem:516347691-949-54-(N-Methylaminocarbonyl)phenylboronic acid121177-82-0[4-(methylcarbamoyl)phenyl]boronic Acid4-(methylcarbamoyl)phenylboronic acid(4-(methylcarbamoyl)phenyl)boronic acidMFCD03788427DTXSID103785254-(methyl carbamoyl)phenylboronic acidAKOS006228815
Weitere Namen anzeigen
4-Borono-N-methylbenzamide, 4-[(Methyla4-(N-Methylaminocarbonyl)phenylboronicaci4-(N-METHYLAMINOCARBONYL)BENZENEBORONIC ACIDB-[4-[(Methylamino)carbonyl]phenyl]boronic acidBoronic acid,B-[4-[(MethylaMino)carbonyl]phenyl]-4-(N-Methylaminocarbonyl)phenylboronic acid - [M4328]4-Borono-N-methylbenzamide, 4-[(Methylamino)carbonyl]benzeneboronic acid
AB16009PS-9450SY006669M3056{4-[(methylamino)carbonyl]phenyl}boronic acidBoronic acid, [4-[(methylamino)carbonyl]phenyl]-4-(N-Methylam4-(N-Methylaminocarbonyl)phenylboronicacid
Datenbank-Bezeichner
- CAS
121177-82-0- PubChem CID
- 2773526
- DTXSID
DTXSID10378525- EC Number
- 691-949-5
- Nikkaji
- J3.205.721G
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 69,6 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 178
Physikochemische Eigenschaften
- Schmelzpunkt
- 200 · 200-220°C
- Dichte
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 8.32 · 8.32±0.17(Predicted)
- Farbe
- White to Almost white
- InChI
- InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
- InChIKey
- UWKSYZHFTGONHY-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(C(NC)=O)C=C1)(O)O
- CAS Datenbank
- 121177 · 121177-82-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- hs_code
- 2931900090
- risk_code
- 36/37/38-43
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-36/37
Chemie und Industrie
Anwendungen
Verwenden[4-(Methylcarbamoyl)phenyl]boronic Acid is a useful reagent for developing inhibitors for epoxide hydrolase virulence factor from Pseudomonas aeruginosa and HIV-1 maturation.
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