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Molecule
Terbutaline Sulfate
CAS: 23031-32-5 · C12H21NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23031-32-5
- Molecular Formula
- C12H21NO7S
- Molecular Mass
- 323.37 g/mol
Identifiers
CAS Registry Number
23031-32-5
SMILES
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChI Key
MUPQZWGSBCWCAV-UHFFFAOYSA-N
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)
Names and Synonyms
- Terbutaline Sulfate Common Name
- 1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, sulfate (2:1) Synonym
- Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy-, sulfate (2:1) (salt) Synonym
- 1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, sulfate (2:1) (salt) Synonym
- Terbutaline sulfate Synonym
- Terbutalin sulfate Synonym
- 2-(tert-Butylamino)-1-(3,5-dihydroxyphenyl)ethanol sulfate (2:1) Synonym
- Bricanyl Synonym
- Brethine Synonym
- Brithine Synonym
- Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy-, sulfate (2:1) (salt), (±)- Synonym
- (±)-Terbutaline sulfate Synonym
- 1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-, (±)-, sulfate (2:1) (salt) Synonym
- dl-Terbutaline sulfate Synonym
- Terbasmin Synonym
- Terbul Synonym
- Monovent Synonym
- Butaliret Synonym
- Brethaire Synonym
- (±)-Terbutaline hemisulfate Synonym
- Terbutaline hemisulphate Synonym
- Terbutaline hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.37 g/mol | CAS Common Chemistry |
| 323.367 g/mol | RDKit | |
| 323.36 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 323.10387301199995 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 |
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200 ppm
180
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20
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| 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 = 323.37 g/mol. Edit any field — others recompute live.
