2-Aminopyrimidine-5-boronic acid, pinacol ester

HCID 17750212

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Grundinformationen

CAS: 402960-38-7
Standard-SMILES: CC1(C)OB(c2cnc(N)nc2)OC1(C)C
InChIKey: BPQVMIDUTRJYSC-UHFFFAOYSA-N
Summenformel: C10H16BN3O2
Durchschnittliche Molmasse: 221,07 g/mol
Monoisotopische Masse: 221,13355715

Namen und Bezeichner

Bevorzugter Name: 2-Aminopyrimidine-5-boronic acid, pinacol ester
IUPAC: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Englischer Name: 2-Aminopyrimidine-5-boronic Acid Pinacol Ester
Summenformel: C10H16BN3O2
Molmasse: 221.06

Namen und Synonyme

2-AMINOPYRIMIDINE-5-BORONIC ACID, PINACOL ESTERRefChem:465210689-740-9402960-38-75-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine2-Aminopyrimidine-5-boronic acid pinacol esterMFCD067956855-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrimidin-2-amine2-Amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyrimidinamine(2-Aminopyrimidin-5-yl)boronic acid pinacol ester

Weitere Namen anzeigen

CAS:402960-38-71H-PYRROL-3-OL,1-ETHYL-2-METHYL5-METHOXYTHIOPHENE-2-BORONIC ACID2-AMinopyriMidine-5-boronicacidpinacoleste(2-Aminopyrimidin-5-yl)boronic acid pinaco2-AMINOPYRIMIDINE-5-BORONIC ACID, PICOL ESTER

5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrimidin-2-ylamine5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-ylamine5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-pyrimidin-2-ylamine2-Pyrimidinamine, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-SCHEMBL189971DTXSID00590355BPQVMIDUTRJYSC-UHFFFAOYSA-N5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyrimidinylamine

Datenbank-Bezeichner

CAS: 402960-38-7
PubChem CID: 17750212
DTXSID: DTXSID00590355
EC Number: 689-740-9
Nikkaji: J3.044.290C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 70,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 249

Physikochemische Eigenschaften

Schmelzpunkt: 209 · 209-211°C
Siedepunkt: 394.8 · 394.8±34.0 °C(Predicted)
Dichte: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly, Heated)
pka: 3.66 · 3.66±0.10(Predicted)
Aggregatzustand: solid
Farbe: white to off-white
Wasserlöslichkeit: Slightly soluble in water. Soluble in chloroform.
InChI: InChI=1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3,(H2,12,13,14)
InChIKey: BPQVMIDUTRJYSC-UHFFFAOYSA-N
SMILES: C1(N)=NC=C(B2OC(C)(C)C(C)(C)O2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Sicherheitsdaten

wgk: WGK 3
tsca: No
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933599590
risk_code: 36/37/38-22-25
hazard_code: Xi,Xn,T
safety_code: 26-36/37/39-36/39-45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral