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Molecule
Isoproterenol Sulfate
CAS: 299-95-6 · C11H19NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 299-95-6
- Molecular Formula
- C11H19NO7S
- Molecular Mass
- 309.34 g/mol
Identifiers
CAS Registry Number
299-95-6
SMILES
CC(C)NCC(O)c1ccc(O)c(O)c1.O=S(=O)(O)O
InChI Key
YTOSPBSEWLATJU-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
Names and Synonyms
- Isoproterenol Sulfate Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1) Synonym
- Benzyl alcohol, 3,4-dihydroxy-α-[(isopropylamino)methyl]-, sulfate (2:1) (salt) Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1) (salt) Synonym
- 1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol sulfate (2:1) Synonym
- Isoprenaline sulfate (2:1) Synonym
- Isoproterenol sulfate (2:1) Synonym
- Isopropylnoradrenaline sulfate Synonym
- Isoproterenol sulfate Synonym
- Isoprenaline sulfate Synonym
- N-Isopropylnorepinephrine sulfate Synonym
- Aleudrin Synonym
- Novodrin Synonym
- Medihaler-ISO Synonym
- Novodrine Synonym
- dl-α-3,4-Dihydroxyphenyl-β-iso-propylaminoethanol sulfate Synonym
- dl-Isoprenaline sulfate Synonym
- (±)-Isoprenaline sulfate Synonym
- dl-Isoproterenol sulfate Synonym
- (±)-Isoproterenol sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.34 g/mol | CAS Common Chemistry |
| 309.34000000000003 g/mol | RDKit | |
| 309.333 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(C=C1O)C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YTOSPBSEWLATJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Isoproterenol sulfate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.32 Ų | RDKit |
| LogP | 0.4763999999999998 | RDKit |
| 0.4764 | RDKit | |
| Molar Refractivity | 72.04750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 309.08822294799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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 = 309.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO7S.
