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Molecule
Thyronine
CAS: 1596-67-4 · C15H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1596-67-4
- Molecular Formula
- C15H15NO4
- Molecular Mass
- 273.29 g/mol
Identifiers
CAS Registry Number
1596-67-4
SMILES
N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
InChI Key
KKCIOUWDFWQUBT-AWEZNQCLSA-N
InChI
InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
Names and Synonyms
- Thyronine Synonym
- L-Tyrosine, O-(4-hydroxyphenyl)- Synonym
- Thyronine, L- Synonym
- O-(4-Hydroxyphenyl)-L-tyrosine Synonym
- L-Thyronine Synonym
- Thyronine Synonym
- Desiodothyroxine Synonym
- β-(p-Hydroxyphenoxy)phenylalanine Synonym
- O-(4-Hydroxyphenyl)tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.29 g/mol | CAS Common Chemistry |
| 273.288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thyronine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKCIOUWDFWQUBT-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 255 °C (decomp) | CAS Common Chemistry |
| Name | L-Thyronine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.78000000000002 Ų | RDKit |
| 92.78 Ų | RDKit | |
| LogP | 2.1388999999999996 | RDKit |
| 2.1389 | RDKit | |
| Molar Refractivity | 73.93800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 273.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 273.29 g/mol. Edit any field — others recompute live.
