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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
Names and Synonyms:
Terbutaline
1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-
Benzyl alcohol, α-[(tert-butylamino)methyl]-3,5-dihydroxy-
5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol
Terbutaline
KWD 2019
1-(3,5-Dihydroxyphenyl)-2-(tert-butylamino)ethanol
Brican
Bricar
Bricaril
Bricyn
Terbutalin
(±)-Terbutaline
AR-D 080301
AR-DO80301
Fasma
Aerodur
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
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
Key Properties
Melting Point
119-120 °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 | 225.29 g/mol | CAS Common Chemistry |
| 225.288 g/mol | RDKit | |
| 225.136493468 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 |
| Molar Refractivity | 62.48710000000004 | RDKit |
