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2-[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
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ChemBase ID:
170010
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Molecular Formular:
C8H8O4
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Molecular Mass:
174.10264903
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Monoisotopic Mass:
174.06238776
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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
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Cite this record
CBID:170010 http://www.chembase.cn/molecule-170010.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
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IUPAC Traditional name
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[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
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Synonyms
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2,5-Dihydroxybenzeneacetic Acid-13C6
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2,5-Dihydroxy-α-toluic Acid-13C6
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2,5-Dihydroxyphenylacetic Acid-13C6
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Alcapton-13C6
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Homogentisinic Acid-13C6
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NSC 88940-13C6
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Homogentisic Acid-13C6
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5738041
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.91679174
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LogD (pH = 7.4)
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-2.351075
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Log P
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1.0038635
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Molar Refractivity
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41.3274 cm3
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Polarizability
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15.806307 Å3
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Polar Surface Area
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77.76 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
H593402
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Labelled Homogentisic acid. An intermediate in the metabolism of tyrosine and phenylalanine. Occurs in plants and in the urine of alkaptonurics. |
PATENTS
PATENTS
PubChem Patent
Google Patent