Basic information
- CAS
300-30-1- Standard SMILES
NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O- InChIKey
XUIIKFGFIJCVMT-UHFFFAOYSA-N- Molecular formula
- C15H11I4NO4
- Average molar mass
- 776.87 g/mol
- Monoisotopic mass
- 776.6867
Overview
Thyroxine is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodophenol, an iodothyronine, a 2-halophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.
Names & identifiers
- Preferred name
- (+-)-Thyroxine
- IUPAC
- 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
- English name
- DL-THYROXINE
- Molecular formula
- C15H11I4NO4
- Molecular weight
- 776.87
Names & synonyms
DL-Thyroxine300-30-1Thyroxine, dl-QR0BV3BRIACHEBI:30660DTXSID0023662(+-)-ThyroxineRefChem:1049047DTXCID103662206-088-9O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosineC15H11I4NO4
Show more names
hyroxineDL-ThyroxinefreeAcidThyroxine, DL- (8CI)tetraiodothyronine，T43,3',5,5'-TETRAIODO-DL-THYDL-3,3',5,5'-TETRAIODOTHYRONINE3,3',5,5'-TETRAIODO-DL-THYRONINETyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-
2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acidLevothyroxine;T4LevoroxineThyroxevanDathroidLaevoxinRoxstanSodium thyroxin
Database identifiers
- CAS
300-30-1、51-48-9、55-03-8- PubChem CID
- 853
- DTXSID
DTXSID0023662- ChEMBL
CHEMBL42115
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Melting point
- 211 °C · 211 °C (decomp)
- Boiling point
- 576.3 · 576.3±50.0 °C(Predicted)
- Density
- 2.635 · 2.635±0.06 g/cm3(Predicted)
- pka
- 2.12 · 2.12±0.30(Predicted)
- Merck
- 9415 · 9415
- CAS DataBase Reference
- 300 · 300-30-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 BV3BRIA · QR0BV3BRIA
- HS Code
- 2922500090 · 2922500090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
P260, P264, P270, P319, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSTOT RE 1 (100%)
Safety data
- hs_code
- 2922500090
Chemistry & industry
Applications
UsesDL-Thyroxine, a thyroid hormone, is a monoamine oxidase inhibitor[1].
Upstream & downstream products
Upstream raw materials
Suppliers22 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Shochem(Shanghai) Co.,Ltd86-21-50800795 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Hebei Zhuanglai Chemical Trading Co.,Ltd13343047651 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
广东翁江化学试剂有限公司
Related reactions
4 records
Compound notes
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