CAS No.649735-46-6,1-[[4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-2-propanol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	649735-46-6
Name:	1-[[4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-2-propanol
Article Data:	4

Formula:	C₁₉H₁₉FN₄O₃
Molecular Weight:	370.383
Synonyms:	BMS 540215;Brivanib;2-propanol, 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-, (2R)-;(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-yloxy)propan-2-ol;(2R)-1-({4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol;
Density:	1.42 g/cm³
PSA:	84.67000
LogP:	3.51840

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Specification

The Brivanib, with the CAS registry number 649735-46-6, has the systematic name of (2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol. And the molecular formula of the chemical is C₁₉H₁₉FN₄O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.24; (6)ACD/BCF (pH 7.4): 45.24; (7)ACD/KOC (pH 5.5): 532.85; (8)ACD/KOC (pH 7.4): 532.86; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 62.81 Å²; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 95.97 cm³; (15)Molar Volume: 259.7 cm³; (16)Polarizability: 38.04×10^-24cm³; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.42 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc3c4c(ccc3Oc1ncnn2c1c(c(OC[C@H](O)C)c2)C)nc(c4)C
(2)InChI: InChI=1/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
(3)InChIKey: WCWUXEGQKLTGDX-LLVKDONJBL