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Dabigatran

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Name

Dabigatran

EINECS N/A
CAS No. 211914-51-1 Density 1.38 g/cm3
PSA 150.22000 LogP 3.85900
Solubility N/A Melting Point 268-272 °C
Formula C25H25N7O3 Boiling Point 797.1 °C at 760 mmHg
Molecular Weight 471.51 Flash Point 435.9 °C
Transport Information N/A Appearance Tan solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 211914-51-1 (Dabigatran) Hazard Symbols N/A
Synonyms

BIBR953;BIBR 953ZW;

 

Dabigatran Specification

The β-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, with CAS registry number 211914-51-1, has the systematic name of N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine. Its classification codes are Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation and Thrombin Inhibitor. And the chemical formula of this chemical is C25H25N7O3.

Physical properties of β-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 96.16 Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 130.84 cm3; (13)Molar Volume: 340.7 cm3; (14)Polarizability: 51.87×10-24cm3; (15)Surface Tension: 60.8 dyne/cm; (16)Density: 1.38 g/cm3; (17)Flash Point: 435.9 °C; (18)Enthalpy of Vaporization: 121.56 kJ/mol; (19)Boiling Point: 797.1 °C at 760 mmHg; (20)Vapour Pressure: 8.45E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4
(2)InChI: InChI=1/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
(3)InChIKey: YBSJFWOBGCMAKL-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
(5)Std. InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N

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