CAS No.480449-70-5,Edoxaban Suppliers

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Basic Information

Molecular Structure:
CAS No.:	480449-70-5
Name:	Edoxaban
Article Data:	31

Formula:	C₂₄H₃₀ClN₇O₄S
Molecular Weight:	548.066
Synonyms:	Ethanediamide,N-(5-chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-(9CI);Ethanediamide,N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-;
EINECS:	1592732-453-0
Density:	1.43g/cm³
PSA:	164.87000
LogP:	2.08230

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Specification

1. Introduction of Edoxaban

The Edoxaban, with cas registry number 480449-70-5, has the systematic name of N-(5-chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide. And it is system generated number is 0480449705.

2. Properties of Edoxaban

Physical properties about this chemical are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 7; (8)ACD/KOC (pH 7.4): 81; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 164.87 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 139.138 cm³; (15)Molar Volume: 383.159 cm³; (16)Polarizability: 55.159×10^-24cm³; (17)Surface Tension: 73.3 dyne/cm.

3. Structure Descriptors of Edoxaban

You could convert the following datas into the molecular structure:
(1)SMILES: Clc1ccc(nc1)NC(=O)C(=O)N[C@H]4CC[C@H](C(=O)N(C)C)C[C@H]4NC(=O)c2nc3c(s2)CN(CC3)C
(2)InChI: InChI=1/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
(3)InChIKey: HGVDHZBSSITLCT-JLJPHGGABI
(4)Std. InChI: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
(5)Std. InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N