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616-79-5 molecular structure
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2-amino-5-nitrobenzoic acid

ChemBase ID: 52515
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
C(=O)(c1c(N)ccc(c1)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)O)N
InChI:
InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)
InChIKey:
RUCHWTKMOWXHLU-UHFFFAOYSA-N

Cite this record

CBID:52515 http://www.chembase.cn/molecule-52515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-nitrobenzoic acid
IUPAC Traditional name
2-amino-5-nitrobenzoic acid
Synonyms
2-amino-5-nitrobenzoic acid
5-Nitroanthranilic acid
2-Amino-5-nitrobenzoic acid
5-Nitroanthranilic acid
2-Carboxy-4-nitroaniline
2-Amino-5-nitrobenzoic acid 95%
2-Amino-5-nitrobenzoic Acid
NSC 16208
NSC 63867
5-硝基邻氨基苯甲酸
2-氨基-5-硝基苯甲酸
CAS Number
616-79-5
EC Number
210-493-6
MDL Number
MFCD00017039
Beilstein Number
646219
PubChem SID
24860845
24863864
162057278
24846226
PubChem CID
12032

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.072894  H Acceptors
H Donor LogD (pH = 5.5) -0.049510155 
LogD (pH = 7.4) -1.7249831  Log P 1.391887 
Molar Refractivity 44.3351 cm3 Polarizability 15.829107 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
259-261°C expand Show data source
268-270°C expand Show data source
270 °C (dec.)(lit.) expand Show data source
270°C expand Show data source
ca 270°C dec. expand Show data source
Storage Condition
Refrigerator 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
Download expand Show data source
Download expand Show data source
German water hazard class
2 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
false 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
Purity
≥90% (HPLC) expand Show data source
90% expand Show data source
95% expand Show data source
98% expand Show data source
tech expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H3(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 340693 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 382116 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - N491910 external link
Intermediate in the preparation of nitro substituted quinazolones.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sirisoma, N., et al.: J. Med. Chem., 52, 2341 (2009)
  • • Zeng, X., et al.: Bioorg. Med. Chem. Lett., 20, 6282 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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