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Molecule
Carvedilol Phosphate
CAS: 610309-89-2 · C24H31N2O9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610309-89-2
- Molecular Formula
- C24H31N2O9P
- Molecular Mass
- 522.49 g/mol
Identifiers
CAS Registry Number
610309-89-2
SMILES
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O.O=P(O)(O)O
InChI Key
JAYBFQXVKDGMFT-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N2O4.H3O4P.H2O/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;1-5(2,3)4;/h2-12,17,25-27H,13-16H2,1H3;(H3,1,2,3,4);1H2
Names and Synonyms
- Carvedilol Phosphate Common Name
- 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-, phosphate, hydrate (2:2:1) Synonym
- 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-, phosphate (salt), hydrate (2:2:1) Synonym
- Carvedilol phosphate Synonym
- SKF 105517D Synonym
- Carvedilol phosphate hemihydrate Synonym
- Carvedilol dihydrogen phosphate hemihydrate Synonym
- Coreg CR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.49 g/mol | CAS Common Chemistry |
| 522.4910000000001 g/mol | RDKit | |
| 522.491 g/mol | RDKit | |
| 523.499 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)O.O.OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N2O4.H3O4P.H2O/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;1-5(2,3)4;/h2-12,17,25-27H,13-16H2,1H3;(H3,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAYBFQXVKDGMFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carvedilol phosphate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 184.99999999999997 Ų | RDKit |
| 185.0 Ų | RDKit | |
| 172.53 Ų | chempirical lib | |
| LogP | 1.9847000000000015 | RDKit |
| 1.9847 | RDKit | |
| Molar Refractivity | 136.54190000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 522.1767172019998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 522.49 g/mol. Edit any field — others recompute live.
