Back to Search
Molecule
Terbutaline
CAS: 23031-25-6 · C12H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23031-25-6
- Molecular Formula
- C12H19NO3
- Molecular Mass
- 225.29 g/mol
Identifiers
CAS Registry Number
23031-25-6
SMILES
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChI Key
XWTYSIMOBUGWOL-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
Names and Synonyms
- Terbutaline Common Name
- 1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]- Synonym
- Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy- Synonym
- 5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol Synonym
- Terbutaline Synonym
- KWD 2019 Synonym
- 1-(3,5-Dihydroxyphenyl)-2-(tert-butylamino)ethanol Synonym
- Brican Synonym
- Bricar Synonym
- Bricaril Synonym
- Bricyn Synonym
- Terbutalin Synonym
- (±)-Terbutaline Synonym
- AR-D 080301 Synonym
- AR-DO80301 Synonym
- Fasma Synonym
- Aerodur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.29 g/mol | CAS Common Chemistry |
| 225.288 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Terbutaline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 1.5192999999999997 | RDKit |
| 1.5193 | RDKit | |
| Molar Refractivity | 62.48710000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 225.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 225.29 g/mol. Edit any field — others recompute live.
