CAS No.649735-63-7,Unii-U2Y5ofn795 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	649735-63-7
Name:	Unii-U2Y5ofn795
Article Data:	4

Formula:	C₂₂H₂₄FN₅O₄
Molecular Weight:	441.462
Synonyms:	BMS582664;Brivanib alaninate;(1R)-2-((4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)oxy)-1-methylethyl L-alanine ester;
Density:	1.42 g/cm³
Appearance:	White to off-white solid
PSA:	116.76000
LogP:	4.11680

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Specification

The CAS register number of L-Alanine,(1R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-1-methylethylester is 649735-63-7. It also can be called as BMS582664 and the systematic name about this chemical is (1R)-2-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)-1-methylethyl L-alaninate. The molecular formula about this chemical is C₂₂H₂₄FN₅O₄ and the molecular weight is 441.4555.

Physical properties about L-Alanine,(1R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-1-methylethylester are: (1)ACD/LogP: 2.27; (2)ACD/LogD (pH 5.5): 0.19; (3)ACD/LogD (pH 7.4): 1.85; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 11.81; (6)ACD/KOC (pH 5.5): 3.42; (7)ACD/KOC (pH 7.4): 154.49; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 83.12 Å²; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 112.92 cm³; (14)Molar Volume: 310.2 cm³; (15)Polarizability: 44.76x10^-24cm³; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.42 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc3c4c(ccc3Oc1ncnn2c1c(c(OC[C@H](OC(=O)[C@@H](N)C)C)c2)C)nc(c4)C
(2)InChI: InChI=1/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
(3)InChIKey: LTEJRLHKIYCEOX-OCCSQVGLBD
(4)Std. InChI: InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
(5)Std. InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N