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25416-65-3 molecular structure
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sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate

ChemBase ID: 157228
Molecular Formular: C15H12I4NNaO5
Molecular Mass: 816.86713
Monoisotopic Mass: 816.67920877
SMILES and InChIs

SMILES:
c1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)C[C@@H](C(=O)[O-])N.O.[Na+]
Canonical SMILES:
[O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N.O.[Na+]
InChI:
InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/q;+1;/p-1/t12-;;/m0../s1
InChIKey:
ANMYAHDLKVNJJO-LTCKWSDVSA-M

Cite this record

CBID:157228 http://www.chembase.cn/molecule-157228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate
IUPAC Traditional name
sodium levothyroxine(1-) hydrate
Synonyms
3,3′,5,5′-Tetraiodo-L-thyronine monosodium salt hydrate
Sodium O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine hydrate
Levothyroxine sodium hydrate
3,3′,5,5′-四碘代-L-甲状腺原氨酸 单钠盐 水合物
O-(4-羟基-3,5-二碘代苯基)-3,5-二碘代-L-酪氨酸钠 水合物
左旋甲状腺素钠 水合物
CAS Number
25416-65-3
EC Number
200-221-4
MDL Number
MFCD06408007
PubChem SID
162251365
PubChem CID
23667619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23667619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.27336746  H Acceptors
H Donor LogD (pH = 5.5) 3.722463 
LogD (pH = 7.4) 3.4409168  Log P 3.727307 
Molar Refractivity 137.6251 cm3 Polarizability 50.34098 Å3
Polar Surface Area 95.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Salt Data
H2O, Na+ expand Show data source
Empirical Formula (Hill Notation)
C15H10I4NNaO4 · xH2O expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32995 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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