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| CAS No.: | 177036-94-1 |
|---|---|
| Name: | Ambrisentan |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C22H22N2O4 |
| Molecular Weight: | 378.428 |
| Synonyms: | Benzenepropanoicacid, a-[(4,6-dimethyl-2-pyrimidinyl)oxy]-b-methoxy-b-phenyl-, (S)-;BSF208075;LU 208075; |
| EINECS: | 658-059-9 |
| Density: | 1.228 g/cm3 |
| Melting Point: | >150°C (dec.) |
| Boiling Point: | 551.1 °C at 760 mmHg |
| Flash Point: | 287.1 °C |
| Risk Codes: | 62/63 |
| Safety: | 53-36/37/39-45 |
| PSA: | 81.54000 |
| LogP: | 3.51560 |
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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