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300-38-9 molecular structure
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2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

ChemBase ID: 58693
Molecular Formular: C9H9Br2NO3
Molecular Mass: 338.98066
Monoisotopic Mass: 336.89491715
SMILES and InChIs

SMILES:
c1(c(cc(cc1Br)CC(N)C(=O)O)Br)O
Canonical SMILES:
OC(=O)C(Cc1cc(Br)c(c(c1)Br)O)N
InChI:
InChI=1S/C9H9Br2NO3/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)
InChIKey:
COESHZUDRKCEPA-UHFFFAOYSA-N

Cite this record

CBID:58693 http://www.chembase.cn/molecule-58693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
3,5-dibromotyrosine
Synonyms
3,5-Dibromotyrosine
CAS Number
300-38-9
MDL Number
MFCD00691755
PubChem SID
162063456
PubChem CID
10833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 10833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.025500786  LogD (pH = 7.4) -0.6756881 
Log P 0.048135612  Molar Refractivity 62.3428 cm3
Polarizability 24.547731 Å3 Polar Surface Area 83.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 0.36206847 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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