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1596-67-4 molecular structure
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(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid

ChemBase ID: 129901
Molecular Formular: C15H15NO4
Molecular Mass: 273.2839
Monoisotopic Mass: 273.10010797
SMILES and InChIs

SMILES:
O=C(O)[C@@H](N)Cc1ccc(Oc2ccc(O)cc2)cc1
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)N
InChI:
InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
InChIKey:
KKCIOUWDFWQUBT-AWEZNQCLSA-N

Cite this record

CBID:129901 http://www.chembase.cn/molecule-129901.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)phenyl]propanoic acid
IUPAC Traditional name
thyronine
Synonyms
3-(p-[p-Hydroxyphenoxy]phenyl)-L-alanine
L-Thyronine
4-(4-hydroxyphenoxy)-L-phenylalanine
Thyronine
CAS Number
1596-67-4
EC Number
216-483-8
MDL Number
MFCD00063070
PubChem SID
162224187
24900328
PubChem CID
5461103
CHEBI ID
30662
Chemspider ID
4574450
Wikipedia Title
Thyronine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6067892  H Acceptors
H Donor LogD (pH = 5.5) 0.011738189 
LogD (pH = 7.4) 0.0061181607  Log P 0.011688078 
Molar Refractivity 73.338 cm3 Polarizability 28.823496 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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