CAS No.955365-80-7,MK-1775 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	955365-80-7
Name:	MK-1775
Article Data:	7

Formula:	C₂₇H₃₂N₈O₂
Molecular Weight:	500.603
Synonyms:	2-allyl-1,8-dimethoxyanthracene-9,10-dione;2-allyl-1,8-dimethoxy-9,10-anthraquinone;2-allyl-1-[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;9,10-Anthracenedione,1,8-dimethoxy-2-(2-propenyl);
Density:	1.293 g/cm³
Boiling Point:	723.804 °C at 760 mmHg
Flash Point:	391.543 °C
PSA:	104.34000
LogP:	2.96190

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Specification

The MK-1775 is an organic compound with the formula C₂₇H₃₂N₈O₂. The systematic name of this chemical is 2-allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one. With the CAS registry number 955365-80-7, it is also named as 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one.

Physical properties about MK-1775 are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.041; (4)ACD/LogD (pH 7.4): 2.769; (5)ACD/BCF (pH 5.5): 1.004; (6)ACD/BCF (pH 7.4): 53.633; (7)ACD/KOC (pH 5.5): 7.581; (8)ACD/KOC (pH 7.4): 405.171; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 100.96 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 142.013 cm³; (15)Molar Volume: 387.225 cm³; (16)Polarizability: 56.298×10^-24cm³; (17)Surface Tension: 63.671 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 391.543 °C; (20)Enthalpy of Vaporization: 110.968 kJ/mol; (21)Boiling Point: 723.804 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(c1cccc(n1)n2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)c(=O)n2CC=C)O
(2)InChI: InChI=1/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
(3)InChIKey: BKWJAKQVGHWELA-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
(5)Std. InChIKey: BKWJAKQVGHWELA-UHFFFAOYSA-N