Back to Search
Terbutaline Sulfate
CAS: 23031-32-5 | C12H21NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23031-32-5
Molecular Formula:
C12H21NO7S
Molecular Mass:
323.37 g/mol
Names and Synonyms:
Terbutaline Sulfate
1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, sulfate (2:1)
Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy-, sulfate (2:1) (salt)
1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, sulfate (2:1) (salt)
Terbutaline sulfate
Terbutalin sulfate
2-(tert-Butylamino)-1-(3,5-dihydroxyphenyl)ethanol sulfate (2:1)
Bricanyl
Brethine
Brithine
Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy-, sulfate (2:1) (salt), (±)-
(±)-Terbutaline sulfate
1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, (±)-, sulfate (2:1) (salt)
dl-Terbutaline sulfate
Terbasmin
Terbul
Monovent
Butaliret
Brethaire
(±)-Terbutaline hemisulfate
Terbutaline hemisulphate
Terbutaline hemisulfate
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChI:
InChI=1S/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
Key Properties
Melting Point
246-248 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.37 g/mol | CAS Common Chemistry |
| 323.367 g/mol | RDKit | |
| 323.10387301199995 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MUPQZWGSBCWCAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-248 °C | CAS Common Chemistry |
| Name | Terbutaline sulfate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.32 Ų | RDKit |
| LogP | 0.8665 | RDKit |
| Molar Refractivity | 76.66450000000003 | RDKit |
