6-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo(3,4-g)isoquinoline-4a,6-dicarboxylate

EOS-61106 · 6-(tert-butyl)4a-methyl(R)-1-(4-fluorophenyl)-1,4,7,8-tetrahydro-6H-pyrazolo[3,4-g]isoquinoline-4a,6(5H)-dicarboxylate · (R)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate · 6-tert-butyl 4a-methyl (4aR)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate · (R)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate(WXG01861) · 1H-Pyrazolo[3,4-g]isoquinoline-4a,6(4H,5H)-dicarboxylic acid, 1-(4-fluorophenyl)-7,8-dihydro-, 6-(1,1-dimethylethyl) 4a-methyl ester, (4aR)-

https://huagongshe.com/de/chemical/58333360

Molekülstruktur von 6-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo(3,4-g)isoquinoline-4a,6-dicarboxylate

Identifikatoren & physikalische Daten

CAS No.	864972-21-4
Summenformel	C23H26FN3O4
Durchschnittliche Molmasse	427,5 g/mol
SMILES	COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(C(=O)OC(C)(C)C)C2
InChIKey	OGTNXHPHLOCRNH-QHCPKHFHSA-N
PubChem CID	58333360
EC No.	987-102-7

Chemische & physikalische Eigenschaften

XLogP	3
Polarare Oberfläche (TPSA)	73,7
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	5
Schwere Atome	31
Formalladung	0
Komplexität	744
Siedepunkt	533.6±50.0 °C(Predicted)
Dichte	1.28±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	0.62±0.40(Predicted)
InChI	InChI=1S/C23H26FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1
InChIKey	OGTNXHPHLOCRNH-QHCPKHFHSA-N
SMILES	C1[C@]2(C(OC)=O)C(=CC3N(C4=CC=C(F)C=C4)N=CC=3C2)CCN1C(OC(C)(C)C)=O

Sicherheit & Vorschriften

GHS-Einstufung	Not Classified
Hazard Classes and Categories	Not Classified