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1041-01-6 molecular structure
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(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

ChemBase ID: 133744
Molecular Formular: C15H13I2NO4
Molecular Mass: 525.07696
Monoisotopic Mass: 524.8934039
SMILES and InChIs

SMILES:
c1cc(ccc1O)Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I
Canonical SMILES:
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)N
InChI:
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
InChIKey:
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N

Cite this record

CBID:133744 http://www.chembase.cn/molecule-133744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
IUPAC Traditional name
diiodothyronine
Synonyms
3-[4-(p-Hydroxyphenoxy)-3,5-diiodophenyl]-L-alanine
L-T2
NSC 90469
3,5-Diiodo-L-thyronine
3,5-Diiodo-4-(4-hydroxyphenoxy)-L-phenylalanine
3,5-T2
O-(4-Hydroxyphenyl)-3,5-diiodo-L-tyrosine
3,5-Diiodo-L-thyronine
CAS Number
1041-01-6
EC Number
213-867-7
MDL Number
MFCD00064987
Beilstein Number
2707891
PubChem SID
162228021
24893248
PubChem CID
92859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.33171967  H Acceptors
H Donor LogD (pH = 5.5) 1.8695672 
LogD (pH = 7.4) 1.8635174  Log P 1.8696148 
Molar Refractivity 100.063 cm3 Polarizability 39.400192 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Sparingly soluble in DMSO and Methanol expand Show data source
Apperance
Off-White to Light Brown Solid expand Show data source
Melting Point
248-250°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D455155 external link
Of interest for the early detection and treatment of congenital or drug-induced hypothyroidism.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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