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DL-Thyroxine

CAT: 0804-HY-W415287Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W415287Size:1 Each
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Description
DL-Thyroxine, a thyroid hormone, is a monoamine oxidase inhibitor[1].
CAS Number
300-30-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Monoamine Oxidase
Related Pathways
Neuronal Signaling
Field of Research
Endocrinology
Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Molecular Formula
C15H11I4NO4
Molecular Weight
776.87
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]OZAKI M, et al. Monoamine oxidase inhibitors and procedures for their evaluation in vivo and in vitro. J Med Pharm Chem. 1960 Dec;2:591-607.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(+-)-Thyroxine

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.

CAS Number300-30-1
PubChem CID853
IUPAC Name2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
Molecular FormulaC15H11I4NO4
Molecular Weight776.87
XLogP2.4
Topological Polar Surface Area92.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity420
SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
InChI
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)
InChIKey
XUIIKFGFIJCVMT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Thyroxine
CAS: 300-30-1
CID: 853
Formula: C15H11I4NO4
MW: 776.87
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight776.87
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass776.6867
Monoisotopic Mass776.6867
Topological Polar Surface Area92.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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