6-(Hydroxymethyl)pyridine-3-boronic acid

HCID 44118255CAS 913835-98-0

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Grundinformationen

Standard-SMILES: OCc1ccc(B(O)O)cn1
InChIKey: MSUQKXAJTUAESD-UHFFFAOYSA-N
Summenformel: C6H8BNO3
Durchschnittliche Molmasse: 152,95 g/mol
Monoisotopische Masse: 153,05972352

Namen und Bezeichner

Bevorzugter Name: 6-(Hydroxymethyl)pyridine-3-boronic acid
IUPAC: [6-(hydroxymethyl)-3-pyridinyl]boronic acid
Englischer Name: 2-(Hydroxymethyl)pyridine-5-boronic acid
Summenformel: C6H8BNO3
Molmasse: 152.94

Namen und Synonyme

6-(Hydroxymethyl)pyridine-3-boronic acidRefChem:539739640-204-2913835-98-0(6-(Hydroxymethyl)pyridin-3-yl)boronic acid2-(HYDROXYMETHYL)PYRIDINE-5-BORONIC ACID[6-(hydroxymethyl)pyridin-3-yl]boronic acidMFCD09027230Boronicacid, B-[6-(hydroxymethyl)-3-pyridinyl]-[6-(hydroxymethyl)-3-pyridyl]boronic acidSCHEMBL428618SCHEMBL29590241

Weitere Namen anzeigen

6-(Hydroxymethyl)pyridine-3-boronic6-(hydroxymethyl)-pyridin-3-boronic acid6-(HYDROXYMETHYL)-3-PYRIDINEBORONIC ACID(6-(Hydroxymethyl)pyridin-3-yl)boronicaci6-(Hydroxymethyl)pyridine-3-boronicacid95%6-(Hydroxymethyl)pyridine-3-boronic acid 97%

DTXSID60656800MSUQKXAJTUAESD-UHFFFAOYSA-NAKOS006344730FD10242AS-66050SY033340CS-0088413F209116

Datenbank-Bezeichner

CAS: 913835-98-0
PubChem CID: 44118255
DTXSID: DTXSID60656800
EC Number: 640-204-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 73,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Siedepunkt: 384 · 384.0±52.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 3.96 · 3.96±0.10(Predicted)
Aggregatzustand: solid
Farbe: Beige
InChI: 1S/C6H8BNO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-3,9-11H,4H2
InChIKey: MSUQKXAJTUAESD-UHFFFAOYSA-N
SMILES: OCc1ccc(cn1)B(O)O

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.