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Molecule
3-Iodo-L-Tyrosine
CAS: 70-78-0 · C9H10INO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70-78-0
- Molecular Formula
- C9H10INO3
- Molecular Mass
- 307.09 g/mol
Identifiers
CAS Registry Number
70-78-0
SMILES
N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChI Key
UQTZMGFTRHFAAM-ZETCQYMHSA-N
InChI
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Names and Synonyms
- 3-Iodo-L-Tyrosine Systematic Name
- L-Tyrosine, 3-iodo- Synonym
- Tyrosine, 3-iodo-, L- Synonym
- 3-Iodo-L-tyrosine Synonym
- MIT Synonym
- 3-Iodotyrosine Synonym
- 3-Iodo-4-hydroxyphenylalanine Synonym
- MIT (amino acid) Synonym
- 4-Hydroxy-3-iodophenylalanine Synonym
- NSC 210787 Synonym
- (2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.09 g/mol | CAS Common Chemistry |
| 307.087 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 3-Iodo-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.9512 | RDKit |
| Molar Refractivity | 60.13900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 306.97054117999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 307.09 g/mol. Edit any field — others recompute live.
