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164226039 molecular structure
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2-amino-3-hydroxy(2H3)benzoic acid

ChemBase ID: 170129
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)N)O
Canonical SMILES:
OC(=O)c1cccc(c1N)O
InChI:
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
InChIKey:
WJXSWCUQABXPFS-UHFFFAOYSA-N

Cite this record

CBID:170129 http://www.chembase.cn/molecule-170129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-hydroxy(2H3)benzoic acid
IUPAC Traditional name
2-amino-3-hydroxy(2H3)benzoic acid
Synonyms
2-Amino-3-hydroxybenzoic Acid-d3
NSC 522891-d3
3-Hydroxyanthranilic Acid-d3
PubChem SID
164226039
PubChem CID
71748817

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H801792 external link Add to cart
PubChem 71748817 external link
Data Source Data ID Price
TRC
H801792 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9368311  H Acceptors
H Donor LogD (pH = 5.5) 0.027160516 
LogD (pH = 7.4) -1.6940848  Log P 1.1483375 
Molar Refractivity 39.9955 cm3 Polarizability 14.480287 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H801792 external link
The labelled analogue of 3-Hydroxyanthranilic Acid, one of the tryptophan metabolites along the kynurenine pathway. 3-Hydroxyanthranilic Acid has been shown to induce apoptosis in T cells.

REFERENCES

REFERENCES

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  • • Hiramatsu, R. et al.: J. Cell. Biochem., 103, 42 (2007)
  • • Bauer, T. et al.: Transpl. Int., 18, 95 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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