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1216468-48-2 molecular structure
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2-[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid

ChemBase ID: 170010
Molecular Formular: C8H8O4
Molecular Mass: 174.10264903
Monoisotopic Mass: 174.06238776
SMILES and InChIs

SMILES:
[13c]1([13cH][13cH][13c]([13c]([13cH]1)CC(=O)O)O)O
Canonical SMILES:
OC(=O)C[13c]1[13cH][13c](O)[13cH][13cH][13c]1O
InChI:
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/i1+1,2+1,3+1,5+1,6+1,7+1
InChIKey:
IGMNYECMUMZDDF-JTZKEMBVSA-N

Cite this record

CBID:170010 http://www.chembase.cn/molecule-170010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
IUPAC Traditional name
[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
Synonyms
2,5-Dihydroxybenzeneacetic Acid-13C6
2,5-Dihydroxy-α-toluic Acid-13C6
2,5-Dihydroxyphenylacetic Acid-13C6
Alcapton-13C6
Homogentisinic Acid-13C6
NSC 88940-13C6
Homogentisic Acid-13C6
CAS Number
1216468-48-2
PubChem SID
164225920
PubChem CID
46781702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H593402 external link Add to cart
PubChem 46781702 external link
Data Source Data ID Price
TRC
H593402 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5738041  H Acceptors
H Donor LogD (pH = 5.5) -0.91679174 
LogD (pH = 7.4) -2.351075  Log P 1.0038635 
Molar Refractivity 41.3274 cm3 Polarizability 15.806307 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
133-136°C expand Show data source
Storage Condition
Refrigerator 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 - H593402 external link
Labelled Homogentisic acid. An intermediate in the metabolism of tyrosine and phenylalanine. Occurs in plants and in the urine of alkaptonurics.

REFERENCES

REFERENCES

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  • • Knox, W.E., et al.: Biochem. J., 49, 686 (1951)
  • • LaDu, B.N., et al.: J. Biol. Chem., 217, 777 (1955)
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PATENTS

PATENTS

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INTERNET

INTERNET

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