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Molecule
Ambrisentan
CAS: 177036-94-1 · C22H22N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 177036-94-1
- Molecular Formula
- C22H22N2O4
- Molecular Mass
- 378.43 g/mol
Identifiers
CAS Registry Number
177036-94-1
SMILES
COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChI Key
OUJTZYPIHDYQMC-LJQANCHMSA-N
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)/t19-/m1/s1
Names and Synonyms
- Ambrisentan Synonym
- Benzenepropanoic acid, α-[(4,6-dimethyl-2-pyrimidinyl)oxy]-β-methoxy-β-phenyl-, (αS)- Synonym
- Benzenepropanoic acid, α-[(4,6-dimethyl-2-pyrimidinyl)oxy]-β-methoxy-β-phenyl-, (S)- Synonym
- (αS)-α-[(4,6-Dimethyl-2-pyrimidinyl)oxy]-β-methoxy-β-phenylbenzenepropanoic acid Synonym
- Ambrisentan Synonym
- BSF 208075 Synonym
- LU 208075 Synonym
- Letairis Synonym
- Volibris Synonym
- (+)-(2S)-2-[(4,6-Dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid Synonym
- (2S)-2-(4,6-Dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.43 g/mol | CAS Common Chemistry |
| 378.4280000000001 g/mol | RDKit | |
| 378.428 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC=1N=C(C=C(N1)C)C)C(OC)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| 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)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUJTZYPIHDYQMC-LJQANCHMSA-N | CAS Common Chemistry |
| Name | Ambrisentan | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.54 Ų | RDKit |
| 80.48 Ų | chempirical lib | |
| LogP | 3.515640000000001 | RDKit |
| 3.5156 | RDKit | |
| Molar Refractivity | 104.23080000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 378.157957184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 378.43 g/mol. Edit any field — others recompute live.
