4-Methylpyridine-3-Boronic Acid

HCID 2762711

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Grundinformationen

CAS: 148546-82-1
Standard-SMILES: Cc1ccncc1B(O)O
InChIKey: ASXFMIDIRZPCGK-UHFFFAOYSA-N
Summenformel: C6H8BNO2
Durchschnittliche Molmasse: 136,95 g/mol
Monoisotopische Masse: 137,0648089

Namen und Bezeichner

Bevorzugter Name: 4-Methylpyridine-3-Boronic Acid
IUPAC: (4-methyl-3-pyridinyl)boronic acid
Englischer Name: 4-Methylpyridine-3-boronic acid
Summenformel: C6H8BNO2
Molmasse: 136.94

Namen und Synonyme

4-Methylpyridine-3-Boronic Acid148546-82-1DTXSID70376385RefChem:294678DTXCID70327413695-785-5(4-methylpyridin-3-yl)boronic Acid4-methylpyridin-3-ylboronic acidMFCD03788244(4-METHYL-3-PYRIDYL)BORONIC ACID4-METHYLPYRIDIN-3-YL-3-BORONIC ACIDBORONIC ACID, B-(4-METHYL-3-PYRIDINYL)-

Weitere Namen anzeigen

AKOS BRN-06773-Borono-4-picoline4-Methyl-3-pyridine acid4-PICOLINE-5-BORONIC ACID4-PICOLINE-3-BORONIC ACID3-Borono-4-methylpyridine4-Methylpyridine-3-Boronic4-Methylpyridine-3-boronicaci

(4-METHYL-3-PYRIDINYL)BORONIC ACIDBORONIC ACID, (4-METHYL-3-PYRIDINYL)-4-METHYL-3-PYRIDINEBORONIC ACID4-methyl-3-pyridylboronic acid(4-Methyl-3-pyridinyl)-boronic acidSCHEMBL248787BORONIC ACID, (4-METH4-methylpyridine-3 boronic acid

Datenbank-Bezeichner

CAS: 148546-82-1
PubChem CID: 2762711
DTXSID: DTXSID70376385
EC Number: 695-785-5
Nikkaji: J3.445.494I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 110

Physikochemische Eigenschaften

Siedepunkt: 327.4 · 327.4±44.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 4.08 · 4.08±0.58(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to pale yellow
InChI: InChI=1S/C6H8BNO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4,9-10H,1H3
InChIKey: ASXFMIDIRZPCGK-UHFFFAOYSA-N
SMILES: B(C1=C(C)C=CN=C1)(O)O
CAS Datenbank: 148546 · 148546-82-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 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

wgk: WGK 3
hs_code: 29333999
hazard_code: Xi
hazard_note: Irritant
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Methylpyridine-3-boronic Acid is used in preparation of pyridopyrimidinone derivatives as AHR antagonists useful in the treatment of diseases.