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71876-88-5 molecular structure
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(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate

ChemBase ID: 138507
Molecular Formular: C9H11N3O8
Molecular Mass: 289.19894
Monoisotopic Mass: 289.05461433
SMILES and InChIs

SMILES:
c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N.O
Canonical SMILES:
OC(=O)[C@H](Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O)N.O
InChI:
InChI=1S/C9H9N3O7.H2O/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19;/h2-3,5,13H,1,10H2,(H,14,15);1H2/t5-;/m0./s1
InChIKey:
IZLZTNHJGCMKEP-JEDNCBNOSA-N

Cite this record

CBID:138507 http://www.chembase.cn/molecule-138507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid hydrate
IUPAC Traditional name
3,5-dinitrotyrosine hydrate
Synonyms
3,5-Dinitro-L-tyrosine monohydrate
3,5-二硝基-L-酪氨酸 一水合物
CAS Number
71876-88-5
MDL Number
MFCD00150534
PubChem SID
162232762
PubChem CID
24802115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
375780 external link Add to cart Please log in.
Data Source Data ID
PubChem 24802115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.35289684  H Acceptors
H Donor LogD (pH = 5.5) -3.2039742 
LogD (pH = 7.4) -3.452425  Log P -1.6153829 
Molar Refractivity 61.7466 cm3 Polarizability 22.597488 Å3
Polar Surface Area 175.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D +12°, c = 1 in 1 M HCl expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Linear Formula
(O2N)2C6H2-4-(OH)CH2CH(NH2)CO2H·H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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