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CAS No.: | 66-02-4 |
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Name: | 3,5-Diiodo-DL-tyrosine |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C9H9I2NO3 |
Molecular Weight: | 432.984 |
Synonyms: | 3,5-Diiodo-4-hydroxyphenylalanine;3,5-Diiodotyrosine;Agontan;Apothyrin;Cemiod;DIT;DL-3,5-Diiodotyrosine;Dityrin;Flaianina;Gorgoic acid, diiodo-;Gorgonic acid, diiodo-;Iodogorgoicacid;Iodogorgonic acid;Itir;Jodgorgon;NSC 208959;NSC 97936;b-(4-Hydroxy-3,5-diiodophenyl)alanine; |
EINECS: | 200-620-3 |
Density: | 2.405 g/cm3 |
Melting Point: | 213°C (rough estimate) |
Boiling Point: | 410.5 °C at 760 mmHg |
Flash Point: | 202.1 °C |
Solubility: | 339.9mg/L(25 oC) |
Appearance: | Clear slightly yellow liquid. |
PSA: | 83.55000 |
LogP: | 2.25610 |
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The 3,5-Diiodo-DL-tyrosine, with CAS registry number 66-02-4, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of 3,5-diiodo-L-tyrosine. And its classification codes are Agricultural Chemical and Growth regulator / Fertilizer. What's more, its EINECS is 200-620-3. This chemical can be prepared by the iodization of L-Tyrosine.
Physical properties of 3,5-Diiodo-DL-tyrosine: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.26; (4)ACD/LogD (pH 7.4): -0.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.747; (14)Molar Refractivity: 73.18 cm3; (15)Molar Volume: 180 cm3; (16)Polarizability: 29.01×10-24cm3; (17)Surface Tension: 79.8 dyne/cm; (18)Enthalpy of Vaporization: 69.9 kJ/mol; (19)Vapour Pressure: 1.78E-07 mmHg at 25°C.
Uses of 3,5-Diiodo-DL-tyrosine: it can be used to produce N-acryloyl acryloyloxy-4 diiodo-3,5-L-phenylalanine. This reaction will need reagent Na2CO3 and solvent H2O. The reaction time is 1 hour(s). The yield is about 73%.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(cc(I)c1O)C[C@@H](C(=O)O)N
(2)InChI: InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
(3)InChIKey: NYPYHUZRZVSYKL-ZETCQYMHBZ
(4)Std. InChI: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
(5)Std. InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1110mg/kg (1110mg/kg) | Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(9), Pg. 38, 1990. |