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5438-68-6 molecular structure
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2-(2-acetylphenyl)-2-hydroxyacetic acid

ChemBase ID: 796110
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
C(C(=O)O)(O)c1c(cccc1)C(=O)C
Canonical SMILES:
OC(=O)C(c1ccccc1C(=O)C)O
InChI:
InChI=1S/C10H10O4/c1-6(11)7-4-2-3-5-8(7)9(12)10(13)14/h2-5,9,12H,1H3,(H,13,14)
InChIKey:
YCCSWLJUVZBEAS-UHFFFAOYSA-N

Cite this record

CBID:796110 http://www.chembase.cn/molecule-796110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-acetylphenyl)-2-hydroxyacetic acid
IUPAC Traditional name
(2-acetylphenyl)(hydroxy)acetic acid
Synonyms
2-(2-Acetylphenyl)-2-hydroxyacetic acid
CAS Number
5438-68-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1472 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3384821  H Acceptors
H Donor LogD (pH = 5.5) -1.6927927 
LogD (pH = 7.4) -2.9641786  Log P 0.45348316 
Molar Refractivity 49.1066 cm3 Polarizability 18.923845 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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