2-Methylpyrimidine-5-boronic acid

HCID 45787274CAS 1034924-06-5

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Grundinformationen

Standard-SMILES: Cc1ncc(B(O)O)cn1
InChIKey: BTJLWJOEZRVRNL-UHFFFAOYSA-N
Summenformel: C5H7BN2O2
Durchschnittliche Molmasse: 137,93 g/mol
Monoisotopische Masse: 138,0600576

Namen und Bezeichner

Bevorzugter Name: 2-Methylpyrimidine-5-boronic acid
IUPAC: (2-methylpyrimidin-5-yl)boronic acid
Englischer Name: (2-METHYLPYRIMIDIN-5-YL)BORONIC ACID
Summenformel: C5H7BN2O2
Molmasse: 137.93

Namen und Synonyme

2-METHYLPYRIMIDINE-5-BORONIC ACIDRefChem:476248802-156-2(2-Methylpyrimidin-5-yl)boronic acid1034924-06-52-methylpyrimidin-5-ylboronic acidMFCD07375144SCHEMBL154802(2-METHYL-5-PYRIMIDINYL)-BORONIC ACID2-Methylpyrimidin-5-boronic acidDTXSID00671658(2-methyl-5-pyrimidinyl)boronic acid

Weitere Namen anzeigen

JACS-1034924-06-5Methylpyrimidine-5-boronic acid(2-Methylpyrimidin-5-yl)boronicaci2-Methylpyrimidine-5-boronic acid 96%2-methylpyrimidin-5-yl-5-boronic acidB-(2-Methyl-5-pyrimidinyl)boronic acidB-(2-Methylpyrimidin-5-yl)boronic acid

BTJLWJOEZRVRNL-UHFFFAOYBTJLWJOEZRVRNL-UHFFFAOYSA-N(2-Methylpyrimidin-5-yl)boronicacidAKOS006287051PB29430DA-16087DS-13107SY025035

Datenbank-Bezeichner

CAS: 1034924-06-5
PubChem CID: 45787274
DTXSID: DTXSID00671658
EC Number: 802-156-2
Nikkaji: J3.798.828F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Siedepunkt: 308.3 · 308.3±34.0 °C(Predicted)
Dichte: 1.26 · 1.26
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 5.48 · 5.48±0.11(Predicted)
Aggregatzustand: solid
Farbe: white
InChI: InChI=1S/C5H7BN2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3,9-10H,1H3
InChIKey: BTJLWJOEZRVRNL-UHFFFAOYSA-N
SMILES: B(C1=CN=C(C)N=C1)(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.