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基本情報
- CAS
300-39-0- 標準SMILES
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O- InChIKey
NYPYHUZRZVSYKL-ZETCQYMHSA-N- 分子式
- C9H9I2NO3
- 平均分子量
- 432.98 g/mol
- 単同位体質量
- 432.86719
名称と識別子
- 優先名称
- 3',5'-Diiodo-L-tyrosine
- IUPAC
- (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
- 現地名
- 3,5-ジヨード-L-チロシン二水和物
- 英語名
- 3,5-Diiodo-L-tyrosine dihydrate
- 分子式
- C9H9I2NO3
- 分子量
- 432.98
名称と別名
3,5-Diiodo-L-tyrosine300-39-0L-3,5-DiiodotyrosineL-Diiodotyrosine(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidL-Tyrosine, 3,5-diiodo-Tyrosine, 3,5-diiodo-, L-DTXSID00486803',5'-Diiodo-L-tyrosineCHEBI:15768DTXCID6028606(2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
名称をさらに表示
3,5-ジヨード-L-チロシン二水和物3,5-ジヨード-L(+)-チロシン二水和物3,5-ジヨード-L-チロシンLiothyronine sodium EP Impurity BAGONTANDITYRIN3,5-Diiodo-LIODOGORGOIC ACID
RefChem:1065392206-092-0Diiodotyrosine(S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidH-Tyr(3,5-I2)-OHMFCD000165423,5-L-Diiodotyrosine3,5-Iodo-L-tyrosine
データベース識別子
- CAS
300-39-0- PubChem CID
- 9305
- DTXSID
DTXSID0048680- ChEMBL
CHEMBL1236469- ChEBI
CHEBI:15768- UNII
- 6L57Q44ZWW
- EC Number
- 206-092-0
- Nikkaji
- J4.841K
物性
構造計算による物性補完中
- XLogP
- -0.5
- 極性表面積
- 83.6 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 227
実験および物理化学的性質
Solubility
0.617 mg/mL at 25 °C
>64.9 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionSolid
Collision Cross Section
159.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；165.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；171.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
物理化学的性質
- 融点
- 200 °C · 200 °C (dec.)(lit.)
- 比旋光度
- -20.7 · -20.7 º (c=2.5, 0.1N NaOH/H2O)
- 沸点
- 546.5 °C · 546.5°C (rough estimate)
- 比重(密度)
- 2.405 · 2.405±0.06 g/cm3(Predicted)
- 屈折率
- 1.2 ° · 1.2 ° (C=5, 1mol/L HCl)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 水性酸（わずかに）、DMSO（わずかに）
- 酸解離定数(Pka)
- 2.12 · 2.12(at 25℃)
- 外見
- 結晶性
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (2 of 14) of reports.
Warning
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 14 reports by companies.；There are 3 notifications provided by 12 of 14 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory InformationStatus: Active Update: 03-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24532
Other Safety InformationIMAP assessments - L-Tyrosine, 3,5-diiodo-: Environment tier I assessment；IMAP assessments - L-Tyrosine, 3,5-diiodo-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；STOT SE 3 (85.7%)
法規制情報
Regulatory Information
化学と産業
薬理情報
ATC Code
H - Systemic hormonal preparations, excl. sex hormones and insulins；H03 - Thyroid therapy；H03B - Antithyroid preparations；H03BX - Other antithyroid preparations；H03BX01 - Diiodotyrosine
QH - Systemic hormonal preparations, excl. sex hormones and insulin；QH03 - Thyroid therapy；QH03B - Antithyroid preparations；QH03BX - Other antithyroid preparations；QH03BX01 - Diiodotyrosine
Cellular LocationsCytoplasm
Metabolite PathwaysThyroid hormone synthesis；Tyrosine metabolism
用途と製造
General Manufacturing InformationL-Tyrosine, 3,5-diiodo-: INACTIVE
応用分野
用途有機合成原料、医薬原料。
説明Diiodotyrosine does not possess pronounced hormonal activity. However, it stops production of thyrotropic hormone by the anterior lobe of the hypophysis, which activates thyroid gland activity.
使用It is used for hyperthyroid forms of endemic and sporadic goiters, diffuse, toxic goiters, and other illnesses accompanied by thyrotoxicity.
調製方法
純化方法It forms crystals from H2O [solubility (g/L): 0.204 at 0o, 1.86 at 50o, 5.6 at 75o and 17.0 at 100o]. Also recrystallise it from 50% or 70% EtOH. When boiled in EtOH the crystals swell, and on further boiling a gelatinous precipitate is formed [Harrington Biochem J 22 1434 1928, Jurd J Am Chem Soc 77 5747 1955]. It also crystallises from cold dilute ammonia on adding acetic acid to pH 6. [Beilstein 14 IV 2370.]
上流・下流製品情報
関連反応
3 件
化合物ノート
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