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Molecule
Formoterol Fumarate
CAS: 43229-80-7 · C23H28N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43229-80-7
- Molecular Formula
- C23H28N2O8
- Molecular Mass
- 460.48 g/mol
Identifiers
CAS Registry Number
43229-80-7
SMILES
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(N=CO)c2)cc1.O=C(O)/C=C/C(=O)O
InChI Key
ZDUPYZMAPCZGJO-MAKVIOGJNA-N
InChI
InChI=1/C19H24N2O4.C4H4O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,19+;/s2
Names and Synonyms
- Formoterol Fumarate Synonym
- Formamide, N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]-, rel-, (2E)-2-butenedioate (2:1) (salt) Synonym
- Formamide, N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]-, (R*,R*)-(±)-, (E)-2-butenedioate (2:1) (salt) Synonym
- BD 40A Synonym
- Formoterol fumarate Synonym
- Atock Synonym
- Aformoterol Synonym
- CGP 25827A Synonym
- YM 08316 Synonym
- Eformoterol fumarate Synonym
- Foradil Synonym
- Formamide, N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]-, (R*,R*)-, (E)-2-butenedioate (2:1) (salt) Synonym
- NSC 299587 Synonym
- Foradil Acrolizer Synonym
- Foradil Certihaler Synonym
- Oxis pMDi Synonym
- Foradil Aerolizer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.48 g/mol | CAS Common Chemistry |
| 460.4830000000002 g/mol | RDKit | |
| 460.483 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=CC(=CC=C1O)C(O)CNC(C)CC2=CC=C(OC)C=C2.O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C19H24N2O4.C4H4O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,19+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDUPYZMAPCZGJO-MAKVIOGJNA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | Formoterol fumarate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 168.90999999999997 Ų | RDKit |
| 168.91 Ų | RDKit | |
| LogP | 2.5846 | RDKit |
| 2.54 | chempirical lib | |
| Molar Refractivity | 122.42170000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 460.1845658559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 460.48 g/mol. Edit any field — others recompute live.
