CAS No.1234480-50-2,2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1234480-50-2
Name:	2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Formula:	C₂₆H₃₀N₆O₃
Molecular Weight:	474.563
Synonyms:	2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;
Density:	1.301 g/cm³
Boiling Point:	741.817 °C at 760 mmHg
Flash Point:	402.437 °C
Solubility:	Soluble to 40 mM in DMSO
PSA:	97.44000
LogP:	3.62380

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Specification

The XMD 8-92, with the CAS registry number 1234480-50-2, is also known as 2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one. This chemical's molecular formula is C₂₆H₃₀N₆O₃ and molecular weight is 474.55. What's more, its systematic name is 2-[2-Ethoxy-4-(4-hydroxy-1-piperidyl)anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Physical properties of XMD 8-92 are: (1)ACD/LogP: 2.992; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 4.15; (6)ACD/BCF (pH 7.4): 81.90; (7)ACD/KOC (pH 5.5): 37.88; (8)ACD/KOC (pH 7.4): 748.20; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 94.06 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 133.75 cm³; (15)Molar Volume: 364.667 cm³; (16)Polarizability: 53.023×10^-24cm³; (17)Surface Tension: 61.904 dyne/cm; (18)Density: 1.301 g/cm³; (19)Flash Point: 402.437 °C; (20)Enthalpy of Vaporization: 113.537 kJ/mol; (21)Boiling Point: 741.817 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
(2)Std. InChI: InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
(3)Std. InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N