tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

HCID 16217654

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Grundinformationen

CAS: 552846-17-0
Standard-SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: IPISOFJLWYBCAV-UHFFFAOYSA-N
Summenformel: C14H23BN2O4
Durchschnittliche Molmasse: 294,16 g/mol
Monoisotopische Masse: 294,1750874

Namen und Bezeichner

Bevorzugter Name: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
IUPAC: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
Englischer Name: 1-Boc-pyrazole-4-boronic acid pinacol ester
Summenformel: C14H23BN2O4
Molmasse: 294.15

Namen und Synonyme

tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylateRefChem:893904676-377-6552846-17-01-Boc-pyrazole-4-boronic acid pinacol estertert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1-Boc-4-pyrazoleboronic acid pinacol esterMFCD05663873tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylaten-boc-pyrazole-4-boronic acid pinacol ester1-Boc-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-(tert-Butoxycarbonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Weitere Namen anzeigen

EOS-603991-Boc-4-pyrazo1-Boc-4-pyrazoL1-BOC- 4-PYRAZOLEBORONIC ACID PINACOL ESTERN-Boc-pyrazole-4-boronic acid pinaxcol ester1-Boc-pyrazolyl-4-boronic Acid Pinacol Ester

tert-Butyl4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1,1-dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1H-PYRAZOLE-1-CARBOXYLIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1,1-DIMETHYLETHYL ESTERCrizotinib Impurity 571-tert-Butoxycarbonyl-4-1H-pyrazoleboronic acid89FKM3J9JG2-(1-BocSCHEMBL141413

Datenbank-Bezeichner

CAS: 552846-17-0
PubChem CID: 16217654
DTXSID: DTXSID80584474
UNII: 89FKM3J9JG
EC Number: 676-377-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 62,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 21
Formalladung: 0
Komplexität: 404

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-86 °C (lit.)
Siedepunkt: 387.9 · 387.9±34.0 °C(Predicted)
Dichte: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
pka: -1.2 · -1.20±0.12(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
Wasserlöslichkeit: insoluble
InChI: InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
InChIKey: IPISOFJLWYBCAV-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C=C(B2OC(C)(C)C(C)(C)O2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, 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 8 reports by companies from 8 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.