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66761-27-1 molecular structure
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4-azido-2-hydroxybenzoic acid

ChemBase ID: 161043
Molecular Formular: C7H5N3O3
Molecular Mass: 179.1329
Monoisotopic Mass: 179.03309104
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C(=O)O)O)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=Nc1ccc(c(c1)O)C(=O)O
InChI:
InChI=1S/C7H5N3O3/c8-10-9-4-1-2-5(7(12)13)6(11)3-4/h1-3,11H,(H,12,13)
InChIKey:
NLPWSMKACWGINL-UHFFFAOYSA-N

Cite this record

CBID:161043 http://www.chembase.cn/molecule-161043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-azido-2-hydroxybenzoic acid
IUPAC Traditional name
4-azido-2-hydroxybenzoic acid
Synonyms
4-Azido-2-hydroxybenzoic Acid
4-Azido-2-hydroxy-benzoic Acid
4-Azidosalicylic Acid
CAS Number
66761-27-1
PubChem SID
162255178
PubChem CID
3006162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A857925 external link Add to cart
PubChem 3006162 external link
Data Source Data ID Price
TRC
A857925 external link Add to cart Please log in.
Data Source Data ID
PubChem 3006162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8941908  H Acceptors
H Donor LogD (pH = 5.5) -0.27438176 
LogD (pH = 7.4) -1.2022982  Log P 2.397633 
Molar Refractivity 45.5827 cm3 Polarizability 15.648314 Å3
Polar Surface Area 86.96 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
Apperance
Light Brown Solid expand Show data source
Melting Point
190-193°C (dec.) expand Show data source
Storage Condition
Amber Vial, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A857925 external link
A aryl azide which can be used for the photofunctionalization.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fisher, A., et al.: J. Med. Chem., 49, 307 (2006)
  • • Xiong, Y., et al.: Biochem., 45, 2322 (2006)
  • • Guizzunti, G., et al.: Bioorg. Med. Chem. Lett., 17, 320 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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