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20704-71-6 molecular structure
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(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate

ChemBase ID: 85722
Molecular Formular: C9H11I2NO4
Molecular Mass: 450.99688
Monoisotopic Mass: 450.87775384
SMILES and InChIs

SMILES:
O=C([C@@H](Cc1cc(c(c(c1)I)O)I)N)O.O
Canonical SMILES:
OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)O)N.O
InChI:
InChI=1S/C9H9I2NO3.H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;/h1-2,7,13H,3,12H2,(H,14,15);1H2/t7-;/m1./s1
InChIKey:
OLVJOFLSAAXNES-OGFXRTJISA-N

Cite this record

CBID:85722 http://www.chembase.cn/molecule-85722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate
IUPAC Traditional name
(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate
Synonyms
2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid hydrate
CAS Number
20704-71-6
MDL Number
MFCD00270531
PubChem SID
162072838
PubChem CID
57367709

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR28765 external link Add to cart Please log in.
Data Source Data ID
PubChem 57367709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.48031414  H Acceptors
H Donor LogD (pH = 5.5) 0.36174458 
LogD (pH = 7.4) -0.01126826  Log P 0.3690121 
Molar Refractivity 73.8222 cm3 Polarizability 29.323618 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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