Dihydrodiol Ibrutinib

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中文别名	Dihydrodiol Ibrutinib(cas:1654820-87-7)
CAS号	1654820-87-7
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C(CO)O)N
Inchi	InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
InchiKey	NWKPMPRXJGMTKQ-DIAVIDTQSA-N
分子式 Formula	C25H26N6O4
分子量 Molecular Weight	474.51
闪点 FP	431.7±32.9 ℃
熔点 Melting point	>93℃ (dec.)
沸点 Boiling point	790.3±60.0 ℃ at 760 mmHg
Polarizability极化度	50.7±0.5 10-24cm3
密度 Density	1.5±0.1 g/cm3
蒸汽压 Vapor Pressure	0.0±2.9 mmHg at 25℃
溶解度Solubility	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
储藏条件 Storage conditions	storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)