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10463-20-4 molecular structure
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2-(4-hydroxy-3-nitrophenyl)acetic acid

ChemBase ID: 5918
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
c1(cc(c(cc1)O)[N+](=O)[O-])CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
InChIKey:
QBHBHOSRLDPIHG-UHFFFAOYSA-N

Cite this record

CBID:5918 http://www.chembase.cn/molecule-5918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxy-3-nitrophenyl)acetic acid
IUPAC Traditional name
(4-hydroxy-3-nitrophenyl)acetic acid
Synonyms
4-Acetyl-2-nitrophenol
4-Hydroxy-3-nitrophenylacetic acid 98%
4-Hydroxy-3-nitrophenylacetic acid
4-Hydroxy-3-nitrobenzeneacetic Acid
4-Hydroxy-5-nitrophenylacetic Acid
Antibiotic T 0007B1
Antibiotic T 000B1
m-Nitro-p-hydroxyphenylacetic Acid
NHPA
4-Hydroxy-3-nitrophenylacetic Acid
2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
4-羟基-3-硝基苯乙酸
CAS Number
10463-20-4
EC Number
233-948-0
MDL Number
MFCD00007122
Beilstein Number
2696044
PubChem SID
24853155
99444765
160969343
PubChem CID
447364

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.0188808  H Acceptors
H Donor LogD (pH = 5.5) -1.230538 
LogD (pH = 7.4) -3.062807  Log P 1.2474129 
Molar Refractivity 45.667 cm3 Polarizability 17.177168 Å3
Polar Surface Area 100.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.01  LOG S -2.02 
Solubility (Water) 1.86e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow expand Show data source
Melting Point
144 - 146 °C expand Show data source
145-147°C expand Show data source
146-148 °C(lit.) expand Show data source
146-148°C expand Show data source
146-148°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-37 expand Show data source
TSCA Listed
true expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H3(NO2)CH2CO2H expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB08294 external link
Drug information: experimental
Sigma Aldrich - 219924 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - H948685 external link
A metabolite of Nitrotyrosine (N597000), which is excreted in the urine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • van der Vliet, A., et al.: J. Biol. Chem., 272, 7617 (1997)
  • • Tabrizi-Fard, M., et al.: Drug Metab. Dispos., 27, 429 (1997)
  • • Souza, J., et al.: Arch. Biochem. Biophys., 380, 360 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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