CAS 1094091-46-9 3-bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylic acid (HCID 57635428)

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Grundinformationen

CAS: 1094091-46-9
Standard-SMILES: CC(C)(C)OC(=O)N1CCn2c(Br)nc(C(=O)O)c2C1
InChIKey: XPSHWWXTUGQNPA-UHFFFAOYSA-N
Summenformel: C12H16BrN3O4
Durchschnittliche Molmasse: 346,18 g/mol

Namen und Bezeichner

Bevorzugter Name: 3-bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylic acid
IUPAC: 3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
Englischer Name: 3-bromo-7-(tert-butoxycarbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid
Summenformel: C12H16BrN3O4
Molmasse: 346.18

Namen und Synonyme

1094091-46-93-Bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylic acid3-bromo-7-((tert-butoxy)carbonyl)-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-1-carboxylic acidRefChem:499111852-677-4MFCD226315183-bromo-7-(tert-butoxycarbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acidimidazo[1,5-a]pyrazine-1,7(8h)-dicarboxylic acid,3-bromo-5,6-dihydro-,7-(1,1-dimethylethyl)esterSCHEMBL1175610XPSHWWXTUGQNPA-UHFFFAOYSA-NUTB09146

Weitere Namen anzeigen

Imidazo[1,5-a]pyrazine-1,7(8H)-dicarboxylic acid, 3-bromo-5,6-dihydro-, 7-(1,1-dimethylethyl) ester

PB39576PS-15650SY498440CS-0051451EN300-736656P18026F6141743-Bromo-7-Boc-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic Acid

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 84,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 412

Physikochemische Eigenschaften

Siedepunkt: 525.3 · 525.3±60.0 °C(Predicted)
Dichte: 1.65 · 1.65±0.1 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
pka: 3.47 · 3.47±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.