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Ambrisentan

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Ambrisentan

EINECS
CAS No. 177036-94-1 Density 1.228 g/cm3
Solubility Melting Point >150°C (dec.)
Formula C22H22N2O4 Boiling Point 551.1 °C at 760 mmHg
Molecular Weight 378.42 Flash Point 287.1 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 177036-94-1 (Benzenepropanoic acid, a-[(4,6-dimethyl-2-pyrimidinyl)oxy]-b-methoxy-b-phenyl-, (aS)-) Hazard Symbols
Synonyms

Benzenepropanoicacid, a-[(4,6-dimethyl-2-pyrimidinyl)oxy]-b-methoxy-b-phenyl-, (S)-;BSF208075;LU 208075;

 

Ambrisentan Specification

The Ambrisentan, with its CAS registry number 177036-94-1, has the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid. As to its usage, it is usually applied as the ET(A) receptor antagonist and it could be also studied for use as in pulmonary arterial hypertension, with the product categories including APIs; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals.

The physical properties of this chemical are as below: (1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 70.54; (7)Index of Refraction: 1.593; (8)Molar Refractivity: 104.38 cm3; (9)Molar Volume: 307.9 cm3; (10)Polarizability: 41.38×10-24 cm3; (11)Surface Tension: 51.2 dyne/cm; (12)Density: 1.228 g/cm3; (13)Flash Point: 287.1 °C; (14)Enthalpy of Vaporization: 87.49 kJ/mol; (15)Boiling Point: 551.1 °C at 760 mmHg; (16)Vapour Pressure: 5.56E-13 mmHg at 25°C; (17)Exact Mass: 378.157957; (18)MonoIsotopic Mass: 378.157957; (19)Topological Polar Surface Area: 81.5; (20)Heavy Atom Count: 28; (21)Complexity: 475.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C
(2)InChI: InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
(3)InChIKey: OUJTZYPIHDYQMC-UHFFFAOYSA-N

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